DL_POLY的CONFIG文件中结构的生成fortran程序

使用如下程序可以生成DL_PLOY下的CONFIG文件中所需结构

输入文件（例）：Fe_10.7_sc.in(单胞结构)，kinds_f90.f90 nfold.f90 parse_module.f90 numeric_container.f90(附件里面)

执行命令：<p style="margin-top: 0px; margin-bottom: 0px; font-size: 16px; line-height: normal; font-family: 'Andale Mono'; color: rgb(40, 254, 20); background-color: rgba(0, 0, 0, 0.901961);"><span style="font-variant-ligatures: no-common-ligatures">gfortran kinds_f90.f90  nfold.f90 parse_module.f90 numeric_container.f90 -o nfold.x</span></p>中途可能会提示以下错误

<p style="margin-top: 0px; margin-bottom: 0px; font-size: 16px; line-height: normal; font-family: 'Andale Mono'; color: rgb(40, 254, 20); background-color: rgba(0, 0, 0, 0.901961);"><span style="font-variant-ligatures: no-common-ligatures">  Use parse_module</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 16px; line-height: normal; font-family: 'Andale Mono'; color: rgb(40, 254, 20); background-color: rgba(0, 0, 0, 0.901961);"><span style="font-variant-ligatures: no-common-ligatures">      1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 16px; line-height: normal; font-family: 'Andale Mono'; color: rgb(40, 254, 20); background-color: rgba(0, 0, 0, 0.901961);"><span style="font-variant-ligatures: no-common-ligatures">Fatal Error: Can't open module file 'parse_module.mod' for reading at (1): No such file or directory</span></p>

不用care，直接回车继续执行，直到生成可执行文件nfold.x时，停止回车，然后运行可执行文件：./nfold.x ，之后进行选择，

1）Fe_10.7_sc.in 1

2)0 (filename不用管，可以自动生成) 

3）8*8*8（这个根据自己的晶包内原子数设置）

完毕，回到文件夹，可以看到一个Fe_10.7_sc.in_8_8_8文件，这就是我们所要用到的CONFIG文件，之后需要改名为CONFIG文件计算   

<span style="color:#ff0000;">Fe_10.7_sc.in</span>

Iron
    2.0541005792 0 0
    0 2.0541005792 0
    0 0 2.0541005792
Fe 0.0 0.0 0.0

<span style="color:#ff0000;">kinds_f90.f90</span>

</pre><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Module</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 module setting global working precision for Real numbers and</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! double precision for Integer numbers @ compile time</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov may 2004</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: wp = Selected_Real_Kind(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">14</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">300</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: ip = Selected_Int_Kind(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">12</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Module</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><div><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8"></span></div><pre name="code" class="plain">

<span style="color:#ff0000;">nfold.f90</span>

<p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">Program</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> nfold</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly utility to expand an MD simulation cell from a format</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (0) standard dl_poly CONFIG file</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     title                                                   LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     levcfg & imcon                                          LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     lattice matrix - vector a components (Angstroms)        LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     lattice matrix - vector b components (Angstroms)        LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     lattice matrix - vector c components (Angstroms)        LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     particle name (and global index)                        LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     particle absolute coordinates (centred MD box origin)   LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     optional particle velocity components                   LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     optional particle force components                      LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (1) general unit cell file</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     title                                                   LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     lattice matrix - vector a components (Angstroms)        LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     lattice matrix - vector b components (Angstroms)        LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     lattice matrix - vector c components (Angstroms)        LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     particle name and fractional coordinates                LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (2) standard unit cell file</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     title                                                   LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     lattice vectors' lengths (Angstroms) & angles (degrees) LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     particle name and fractional coordinates                LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (3) xyz cell file</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     total number of particles                               LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     title                                                   LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     lattice matrix - vector a components (Angstroms)        LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     lattice matrix - vector b components (Angstroms)        LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     lattice matrix - vector c components (Angstroms)        LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     particle name and absolute coordinates                  LINE</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! to a format from above by a nx*ny*nz volumetric multiplication</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! of the MD cell contents along the MD cell vectors</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! f95 -o nfold.exe kinds_f90.f90 parse_module.f90 numeric_container.f90 nfold.f90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! authors   - w.smith & i.t.todorov june 2009</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> parse_module</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures">           :: exists</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Character</span><span style="font-variant-ligatures: no-common-ligatures">         :: cfgname*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">72</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">100</span><span style="font-variant-ligatures: no-common-ligatures">,word*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">40</span><span style="font-variant-ligatures: no-common-ligatures">,f_in*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">40</span><span style="font-variant-ligatures: no-common-ligatures">,f_out*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">40</span><span style="font-variant-ligatures: no-common-ligatures">,name*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">,lf*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">           :: type_in,type_out,nx,ny,nz,nread,nrite,levcfg,imcon,n,natms,i,j,k,l,rec</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: half_minus,t,cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">),celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">),rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">),fx,fy,fz,  &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       conv,xl,yl,zl,alpha,beta,gamma,cosa,sina,cosb,cosc,z</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">,z</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       wx,wy,wz,f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">,f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">,f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">,f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">,f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">,f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">,f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">,f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">,xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">,yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">,zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">,xx,yy,zz</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! define half-</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  half_minus = Nearest(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! define newline character Char(10) or Char(Iachar('\n'))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  lf = Char(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Print header</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(36(1x,a,/))'</span><span style="font-variant-ligatures: no-common-ligatures">)                                                                &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"**************  dl_poly utility to expand an MD simulation cell from a format   "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                                                                                "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                (0) standard dl_poly CONFIG file                                "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    title                                                   LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    levcfg & imcon                                          LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    lattice matrix - vector a components (Angstroms)        LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    lattice matrix - vector b components (Angstroms)        LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    lattice matrix - vector c components (Angstroms)        LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      NN            particle name (and global index)                        LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      NN            particle absolute coordinates (centred MD box origin)   LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      ||            optional particle velocity components                   LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      ||            optional particle force components                      LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      FF                                                                        "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      FF        (1) general unit cell file                                      "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      ||            title                                                   LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      ||            lattice matrix - vector a components (Angstroms)        LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      OO            lattice matrix - vector b components (Angstroms)        LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      OO            lattice matrix - vector c components (Angstroms)        LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      ||            particle name and fractional coordinates                LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      ||                                                                        "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      LL        (2) standard unit cell file                                     "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      LL            title                                                   LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      ||            lattice vectors' lengths (Angstroms) & angles (degrees) LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      ||            particle name and fractional coordinates                LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      DD                                                                        "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"      DD        (3) xyz cell file                                               "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    total number of particles                               LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    title                                                   LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    lattice matrix - vector a components (Angstroms)        LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    lattice matrix - vector b components (Angstroms)        LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    lattice matrix - vector c components (Angstroms)        LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                    particle name and absolute coordinates                  LINE"</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                                                                                "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                to a format from above by a nx*ny*nz volumetric multiplication  "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"                of the MD cell contents along the MD cell vectors               "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">"**************  authors: i.t.todorov & w.smith                                  "</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Read command line</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'Enter space separated input configuration filename and format (0,1,2,3): '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">record</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (Len_Trim(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(1x,a)'</span><span style="font-variant-ligatures: no-common-ligatures">,Advance=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'No'</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,f_in)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (Len_Trim(word) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(3a)'</span><span style="font-variant-ligatures: no-common-ligatures">,Advance=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'No'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">,f_in(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(f_in)),</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Check file format</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,3a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'NFOLD will abort if '</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:Len_Trim(word)), </span><span style="font-variant-ligatures: no-common-ligatures">' is NaN!!!'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  type_in=Nint(word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_in < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.or.</span><span style="font-variant-ligatures: no-common-ligatures"> type_in > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,3a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'NFOLD ABORTING... format '</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:Len_Trim(word)), </span><span style="font-variant-ligatures: no-common-ligatures">' is not implemented by NFOLD'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Check file existence</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Inquire</span><span style="font-variant-ligatures: no-common-ligatures">(File=f_in(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(f_in)),Exist=exists)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (exists) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,4a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'The program will abort if '</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, f_in(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:Len_Trim(f_in)), &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures">' format does not match the specified '</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:Len_Trim(word))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,3a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'NFOLD ABORTING... '</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, f_in(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:Len_Trim(f_in)), </span><span style="font-variant-ligatures: no-common-ligatures">' does not exist in the current directory!!!'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Read command line</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'Enter space separated output format (0,1,2,3) and optional configuration filename: '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">record</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (Len_Trim(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(1x,a)'</span><span style="font-variant-ligatures: no-common-ligatures">,Advance=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'No'</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Check file format</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,3a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'NFOLD will abort if '</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:Len_Trim(word)), </span><span style="font-variant-ligatures: no-common-ligatures">' is NaN!!!'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  type_out=Nint(word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_out < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.or.</span><span style="font-variant-ligatures: no-common-ligatures"> type_out > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,3a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'NFOLD ABORTING... format '</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:Len_Trim(word)), </span><span style="font-variant-ligatures: no-common-ligatures">' is not implemented by NFOLD!!!'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,f_out)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> (Len_Trim(f_out) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'NFOLD will generate an aoutomatic file name!!!'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Read command line</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">,Advance=</span><span style="font-variant-ligatures: no-common-ligatures">'No'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'Enter three space separated positive integers (nx,ny,nz): '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">record</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Read</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'Specifying no integers defaults to 1x1x1 multiplication.'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  nx=Max(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,Abs(Nint(word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word))))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  fx=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(nx,wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ny=Max(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,Abs(Nint(word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word))))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  fy=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(ny,wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  nz=Max(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,Abs(Nint(word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word))))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  fz=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(nz,wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Open input channel</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  nread=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Open</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, File=f_in, Form=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'formatted'</span><span style="font-variant-ligatures: no-common-ligatures">, Access=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'sequential'</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     n=Abs(Nint(word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">)))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">if</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Read title</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  cfgname=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">) cfgname</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Make sure cfgname is 72 characters long</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  k=Len(cfgname)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=k,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">72</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cfgname(i:i)=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Define levcfg & imcon</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  levcfg=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  imcon=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     levcfg=Nint(word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     imcon=Nint(word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Holt execution if levcfg or imcon is unsupported</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> ((levcfg < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.or.</span><span style="font-variant-ligatures: no-common-ligatures"> levcfg > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.or.</span><span style="font-variant-ligatures: no-common-ligatures"> &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">         (imcon <= </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.or.</span><span style="font-variant-ligatures: no-common-ligatures"> imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.or.</span><span style="font-variant-ligatures: no-common-ligatures"> imcon ==</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.or.</span><span style="font-variant-ligatures: no-common-ligatures"> imcon >= </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,2(a,i1),a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'NFOLD ABORTING... due to unacceptable levcfg/imcon values ('</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">,levcfg,</span><span style="font-variant-ligatures: no-common-ligatures">'/'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">,imcon,</span><span style="font-variant-ligatures: no-common-ligatures">')'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> nz > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        nz=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'Multiplication nz defaults to 1 for slabs !!!'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">if</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  conv=Atan(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">_wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">45.0</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">_wp  </span><span style="font-variant-ligatures: no-common-ligatures">! degree to radians conversion</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Read lattice parameters</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     xl=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! length a</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     yl=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! length b</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     zl=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! length c</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     alpha=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! angle bc</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     beta =word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! angle ac</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     gamma=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! angle ab</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cosa=Cos(alpha*conv)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     sina=Sin(alpha*conv)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cosb=Cos(beta*conv)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cosc=Cos(gamma*conv)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     z</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">=(cosc-cosb*cosa)/sina</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     z</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">=Sqrt(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp-cosb**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">-z</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=xl</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)=yl*cosa</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)=yl*sina</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)=zl*cosb</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=zl*z</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=zl*z</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> dcell(cell,celprp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  xl=celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! length a</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  yl=celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! length b</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  zl=celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! length c</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  alpha=Acos(celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">))/conv  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! angle bc</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  beta =Acos(celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">))/conv  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! angle ac</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  gamma=Acos(celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">))/conv  </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! angle ab</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  wx=celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">)  </span><span style="font-variant-ligatures: no-common-ligatures">! width along x axis</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  wy=celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">)  </span><span style="font-variant-ligatures: no-common-ligatures">! width along y axis</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  wz=celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">)  </span><span style="font-variant-ligatures: no-common-ligatures">! width along z axis</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Mod(type_out,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) /= </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=fx*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=fx*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=fx*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)=fy*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)=fy*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)=fy*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)=fz*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=fz*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=fz*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> invert(celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">),rcell,celprp(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Create name for the expanded configuration</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Len_Trim(f_out) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     word=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures"> ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(word,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(i5)'</span><span style="font-variant-ligatures: no-common-ligatures">) nx ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> strip_blanks(word) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">)) // </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'_'</span><span style="font-variant-ligatures: no-common-ligatures"> // word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(word))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     word=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures"> ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(word,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(i5)'</span><span style="font-variant-ligatures: no-common-ligatures">) ny ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> strip_blanks(word) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">)) // </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'_'</span><span style="font-variant-ligatures: no-common-ligatures"> // word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(word))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     word=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures"> ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(word,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(i5)'</span><span style="font-variant-ligatures: no-common-ligatures">) nz ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> strip_blanks(word) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">)) // </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'_'</span><span style="font-variant-ligatures: no-common-ligatures"> // word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(word))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     f_out=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     f_out=f_in(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(f_in)) // </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,2a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'NFOLD proceeding with the generation of '</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, f_out(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:Len_Trim(f_out))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Set time up</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> gtime(t)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Open output channel</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  nrite=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Open</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, File=f_out, Form=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'formatted'</span><span style="font-variant-ligatures: no-common-ligatures">, Access=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'direct'</span><span style="font-variant-ligatures: no-common-ligatures">, Recl=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">73</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Set particle and line counters</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  natms=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  rec=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> k=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,nz</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Define cell vector displacement in z direction</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*k-nz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span><span style="font-variant-ligatures: no-common-ligatures">,wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*k-nz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span><span style="font-variant-ligatures: no-common-ligatures">,wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*k-nz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span><span style="font-variant-ligatures: no-common-ligatures">,wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> j=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,ny</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Define cell vector displacement in y direction</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*j-ny</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span><span style="font-variant-ligatures: no-common-ligatures">,wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*j-ny</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span><span style="font-variant-ligatures: no-common-ligatures">,wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*j-ny</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span><span style="font-variant-ligatures: no-common-ligatures">,wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,nx</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Define cell vector displacement in x direction</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*i-nx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span><span style="font-variant-ligatures: no-common-ligatures">,wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*i-nx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span><span style="font-variant-ligatures: no-common-ligatures">,wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*i-nx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span><span style="font-variant-ligatures: no-common-ligatures">,wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Write configuration file headers</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (i == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> j == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> k == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(1x,2a)'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'File header: '</span><span style="font-variant-ligatures: no-common-ligatures">,cfgname</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_out == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) rec=rec</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              rec=rec</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(72a,1a)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=rec) cfgname,lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_out == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 rec=rec</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(2i10,a52,1a)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=rec) </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">,imcon,Repeat(</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">52</span><span style="font-variant-ligatures: no-common-ligatures">),lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_out == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 rec=rec</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(6f12.7,1a)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=rec) xl,yl,zl,alpha,beta,gamma,lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 rec=rec</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(3f20.12,a12,1a)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=rec) fx*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),fx*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">),fx*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">),Repeat(</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">12</span><span style="font-variant-ligatures: no-common-ligatures">),lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 rec=rec</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(3f20.12,a12,1a)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=rec) fy*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">),fy*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">),fy*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">),Repeat(</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">12</span><span style="font-variant-ligatures: no-common-ligatures">),lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 rec=rec</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(3f20.12,a12,1a)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=rec) fz*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">),fz*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">),fz*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">),Repeat(</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">12</span><span style="font-variant-ligatures: no-common-ligatures">),lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> ( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span><span style="font-variant-ligatures: no-common-ligatures"> )</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              natms=natms</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,name) </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! atom label</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a)'</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word) </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! x coordinate</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word) </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! y coordinate</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word) </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! z coordinate</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> levcfg > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=*, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> levcfg > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=*, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Convert fractional to absolute</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Mod(type_in,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) /= </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">-Anint(xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> >= half_minus) xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=-xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">-Anint(yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> >= half_minus) yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=-yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">-Anint(zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> >= half_minus) zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=-zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 xx=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 yy=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 zz=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=xx</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=yy</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=zz</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Create replicas of each atomic coordinate</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              xx=xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">+f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">+f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              yy=yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">+f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              zz=zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">+f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">+f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Convert absolute to fractional</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Mod(type_out,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) /= </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=xx</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=yy</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=zz</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 xx=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 yy=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 zz=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*xx</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*yy</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*zz</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 xx=xx-Anint(xx) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (xx >= half_minus) xx=-xx</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 yy=yy-Anint(yy) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yy >= half_minus) yy=-yy</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 zz=zz-Anint(zz) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (zz >= half_minus) zz=-zz</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_out == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 rec=rec</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a8,i10,a54,a1)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=rec) name,natms,Repeat(</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">54</span><span style="font-variant-ligatures: no-common-ligatures">),lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 rec=rec</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(3f20.12,a12,1a)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=rec) xx,yy,zz,Repeat(</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">12</span><span style="font-variant-ligatures: no-common-ligatures">),lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 rec=rec</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(a8,3f20.12,a4,a1)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=rec) name,xx,yy,zz,Repeat(</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">),lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">         </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Continue</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Rewind</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Err=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures">      (type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.or.</span><span style="font-variant-ligatures: no-common-ligatures"> type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> l=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=*, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> l=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=*, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> l=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread, Fmt=*, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Close</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nread)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_out == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(3i10,a42,1a)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">,imcon,natms,Repeat(</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">42</span><span style="font-variant-ligatures: no-common-ligatures">),lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_out == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit=nrite, Fmt=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(i10,a62,1a)'</span><span style="font-variant-ligatures: no-common-ligatures">, Rec=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) natms,Repeat(</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">62</span><span style="font-variant-ligatures: no-common-ligatures">),lf</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Close</span><span style="font-variant-ligatures: no-common-ligatures"> (Unit=nrite)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (type_in == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> natms /= n) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Go</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">To</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Write summary data</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(1x,2a,i3)'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'INPUT NAME & FORMAT: '</span><span style="font-variant-ligatures: no-common-ligatures">, f_in(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(f_in)),type_in</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(1x,a,6f7.3)'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'DIMENSIONS:'</span><span style="font-variant-ligatures: no-common-ligatures">,xl,yl,zl,alpha,beta,gamma</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,a,i15,f7.3)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'SIZE & MAXIMIM CUTOFF RADIUS:'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">,natms/(nx*ny*nz),</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.5</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">_wp*Min(wx,wy,wz)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(1x,2a,i3)'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'OUTPUT NAME & FORMAT: '</span><span style="font-variant-ligatures: no-common-ligatures">, f_out(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:Len_Trim(f_out)),type_out</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(1x,a,6f7.3)'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'DIMENSIONS:'</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(nx,wp)*xl,</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(ny,wp)*yl,</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(nz,wp)*zl,alpha,beta,gamma</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(1x,a,i15,f7.3)'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'SIZE & MAXIMIM CUTOFF RADIUS:'</span><span style="font-variant-ligatures: no-common-ligatures">,natms,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Min(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(nx,wp)*wx,</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(ny,wp)*wy,</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(nz,wp)*wz)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(*,*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Time up</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> gtime(t)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,a,f10.2,a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'Elapsed execution time'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, t, </span><span style="font-variant-ligatures: no-common-ligatures">' sec.'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Continue</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,</span><span style="font-variant-ligatures: no-common-ligatures">'(1x,a)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">) </span><span style="font-variant-ligatures: no-common-ligatures">'NFOLD ABORTING... due to semantics failure'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Program</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> nfold</span></p><div><span style="font-variant-ligatures: no-common-ligatures; color: #000000">
</span></div>

numberic_container.f90

<p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!! THIS IS NUMERIC_CONTAINER !!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Function uni - generates a random number</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine box_mueller - generates gaussian random numbers of unit</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                          variance (with zero mean and standard</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                          variation of 1)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine gauss_old - constructs velocity arrays with a gaussian</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                        distribution of unit variance (zero mean) by</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                        an approximation of the Central Limit Theorem</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine gauss - constructs velocity arrays with a gaussian</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                    distribution of unit variance (zero mean) using</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                    the box-mueller method</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine erfcgen - generates interpolation tables for erfc and its</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                      derivative</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Function match - determines a match between integer value 'n' and an</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                  array of integers in ascending order</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine shellsort - sorts an integer array in ascending order</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine shellsort2 - sorts an integer array in ascending order,</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                         keeping the original ranking of the array</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Function local_index - finds the local atom number given the global</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                        atom number</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine dcell - calculates the dimensional properties of a</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                    simulation cell</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine invert - calculates the invert of a 3x3 matrix using</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                     cofactors</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine images - calculates the minimum image distance of</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                     atom pairs within a specified MD cell</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine pbcshift - calculates the minimum image of atoms within</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                       a specified MD cell in accordance with the DD</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                       boundary convention</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine jacobi - diagonalises real symmetric matrices by the</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                     Jacobi method</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine mat_mul - calculates product of two 3x3 matrices written</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                     in a DL_POLY format as vectors</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Subroutine gtime - provides timing</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">Function</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> uni()</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 random number generator based on the universal random number</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! generator of marsaglia, zaman and tsang</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (stats and prob. lett. 8 (1990) 35-39.)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! This random number generator originally appeared in "Toward a</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Universal Random Number Generator" by George Marsaglia, Arif Zaman and</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! W.W. Tsang in Florida State University Report: FSU-SCRI-87-50 (1987).</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! It was later modified by F. James and published in "A Review of</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Pseudo-random Number Generators".</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! THIS IS THE BEST KNOWN RANDOM NUMBER GENERATOR AVAILABLE.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! It passes ALL of the tests for random number generators and has a</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! period of 2^144, is completely portable (gives bit identical results</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! on all machines with at least 24-bit mantissas in the floating point</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! representation).</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! The algorithm is a combination of a Fibonacci sequence (with lags of</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! 97 and 33, and operation "subtraction plus one, modulo one") and an</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! "arithmetic sequence" (using subtraction).</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Use IJ = 1802 & KL = 9373 (idnode=0) to test the random number</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! generator. The subroutine RANMAR should be used to generate 20000</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! random numbers.  Then display the next six random numbers generated</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! multiplied by 4096*4096.  If the random number generator is working</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! properly, the random numbers should be:</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!         6533892.0  14220222.0  7275067.0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!         6172232.0  8354498.0   10633180.0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - w.smith july 1992</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! amended   - i.t.todorov april 2008</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: idnode    = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: seed(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: lseed     = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.false.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures">,           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: newjob = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">,           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: ir,jr</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">                 :: i,ii,ij,j,jj,k,kl,l,m</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: c,cd,cm,u(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">97</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp )       :: s,t,uni</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! initialise parameters u,c,cd,cm</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (newjob </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.or.</span><span style="font-variant-ligatures: no-common-ligatures"> lseed) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     newjob = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.false.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! If no seeding is specified then default to DL_POLY scheme</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (lseed) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        lseed=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.false.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! First random number seed must be between 0 and 31328</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Second seed must have a value between 0 and 30081</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        ij=Mod(Abs(seed(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)+idnode),</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">31328</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        i = Mod(ij/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">177</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">177</span><span style="font-variant-ligatures: no-common-ligatures">) + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">;</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        j = Mod(ij,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">177</span><span style="font-variant-ligatures: no-common-ligatures">)     + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">;</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        kl=Mod(Abs(seed(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)+idnode),</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">30081</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        k = Mod(kl/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">169</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">178</span><span style="font-variant-ligatures: no-common-ligatures">) + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        l = Mod(kl,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">169</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! initial values of i,j,k must be in range 1 to 178 (not all 1)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! initial value of l must be in range 0 to 168</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        i = Mod(idnode,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">166</span><span style="font-variant-ligatures: no-common-ligatures">) + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">12</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        j = Mod(idnode,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">144</span><span style="font-variant-ligatures: no-common-ligatures">) + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">34</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        k = Mod(idnode,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">122</span><span style="font-variant-ligatures: no-common-ligatures">) + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">56</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        l = Mod(idnode,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span><span style="font-variant-ligatures: no-common-ligatures">)  + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">78</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ir = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">97</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     jr = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">33</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> ii=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">97</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        s = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        t = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> jj=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">24</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           m = Mod(Mod(i*j,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">179</span><span style="font-variant-ligatures: no-common-ligatures">)*k,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">179</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           i = j</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           j = k</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           k = m</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           l = Mod(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">53</span><span style="font-variant-ligatures: no-common-ligatures">*l</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">169</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Mod(l*m,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">64</span><span style="font-variant-ligatures: no-common-ligatures">) >= </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">32</span><span style="font-variant-ligatures: no-common-ligatures">) s = s+t</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           t = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*t</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        u(ii)=s</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     c  =   </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">362436.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">16777216.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(39, 42, 216);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     cd =  </span><span style="font-variant-ligatures: no-common-ligatures">7654321.0</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">_wp/</span><span style="font-variant-ligatures: no-common-ligatures">16777216.0</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(39, 42, 216);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     cm = </span><span style="font-variant-ligatures: no-common-ligatures">16777213.0</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">_wp/</span><span style="font-variant-ligatures: no-common-ligatures">16777216.0</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! calculate random number</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  uni=u(ir)-u(jr)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (uni < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp) uni = uni + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  u(ir)=uni</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ir=ir</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (ir == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) ir = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">97</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  jr=jr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (jr == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) jr = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">97</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  c = c-cd</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (c < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp) c = c+cm</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  uni = uni-c</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (uni < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp) uni = uni + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Function</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> uni</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> box_mueller(gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 routine using the box-mueller method for generating</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! gaussian random numbers of unit variance (with zero mean and standard</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! variation of 1).  Otherwise, an approximation of the Central Limit</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Theorem must be used: G = (1/A)*[Sum_i=1,N(Ri) - AN/2]*(12/N)^(1/2),</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! where A is the number of outcomes from the random throw Ri and N is</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! the number of tries.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dependent on uni</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - w.smith may 2008</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">(   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Out</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures">           :: newjob = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: uni,ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">,ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! make sure uni is initialised</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (newjob) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     newjob = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.false.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=uni()</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! generate uniform random numbers on [-1, 1)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures"> >= </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp*uni()</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp*uni()</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! calculate gaussian random numbers</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">=Sqrt(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Log(ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">)/ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">=ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">*ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">=ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">*ran</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> box_mueller</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> gauss_old(natms,vxx,vyy,vzz)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 routine for constructing velocity arrays with a gaussian</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! distribution of unit variance (zero mean), based on the method</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! described by Allen and Tildesley in "Computer Simulation of Liquids",</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Clarendon Press 1987, P347.  It is based on an approximation of the</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Central Limit Theorem : G = (1/A)*[Sum_i=1,N(Ri) - AN/2]*(12/N)^(1/2),</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! where A is the number of outcomes from the random throw Ri and N is</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! the number of tries.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - w.smith july 1992</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! amended   - i.t.todorov july 2010</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3.949846138</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.252408784</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.076542912</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.008355968</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.029899776</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">,                             </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:* ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">(   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Out</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: vxx,vyy,vzz</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">           :: i,j</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: uni,rrr,rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rrr=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> j=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">12</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        rrr=rrr+uni()</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rrr=(rrr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-6.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">=rrr*rrr</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vxx(i)=rrr*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">))))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rrr=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> j=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">12</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        rrr=rrr+uni()</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rrr=(rrr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-6.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">=rrr*rrr</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vyy(i)=rrr*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">))))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rrr=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> j=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">12</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        rrr=rrr+uni()</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rrr=(rrr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-6.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">=rrr*rrr</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vzz(i)=rrr*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">+rr</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">))))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> gauss_old</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> gauss(natms,vxx,vyy,vzz)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 routine for constructing velocity arrays with a gaussian</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! distribution of unit variance (zero mean), based on the box-mueller</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! method</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - w.smith july 2010</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">,                             </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:* ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">(   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Out</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: vxx,vyy,vzz</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">           :: i,j</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,(natms</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span><span style="font-variant-ligatures: no-common-ligatures">)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     j=natms</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span><span style="font-variant-ligatures: no-common-ligatures">-i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> box_mueller(gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vxx(i)=gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vxx(j)=gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> box_mueller(gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vyy(i)=gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vyy(j)=gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> box_mueller(gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vzz(i)=gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vzz(j)=gauss</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> gauss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> erfcgen(rcut,alpha,mxgrid,erc,fer)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 routine for generating interpolation tables for erfc and its</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! derivative - for use with Ewald sum</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - t.forester december 1994</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! amended   - i.t.todorov august 2004</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: sqrpi = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.7724538509055160e0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures"> =  </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.254829592</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.284496736</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures"> =  </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.421413741</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1.453152027</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures"> =  </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.061405429</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: pp =  </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.3275911</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">,                                  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: mxgrid</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ),                        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: rcut,alpha</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:mxgrid ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">(   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Out</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: erc,fer</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">           :: i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: drewd,exp</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,rrr,rsq,tt</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! look-up tables for real space part of ewald sum</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  drewd = rcut/</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(mxgrid</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-4</span><span style="font-variant-ligatures: no-common-ligatures">,wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,mxgrid</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rrr = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(i,wp)*drewd</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rsq = rrr*rrr</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     tt = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp + pp*alpha*rrr)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     exp</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures"> = Exp(-(alpha*rrr)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     erc(i) = tt*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">+tt*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+tt*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">+tt*(a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">+tt*a</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">))))*exp</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">/rrr</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     fer(i) = (erc(i) + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp*(alpha/sqrpi)*exp</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)/rsq</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> erfcgen</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Function</span><span style="font-variant-ligatures: no-common-ligatures"> match(n,ind_top,list)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 function to determine a match between a positive integer</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! 'n' and an array of positive integer 'list(1:ind_top)' sorted in</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! ascending order</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov october 2006</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: n,ind_top,list(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:*)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures"> :: match</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures"> :: ind_old,ind_now</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (n < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,*) </span><span style="font-variant-ligatures: no-common-ligatures">'Error in MATCH'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  match = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.false.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (ind_top < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Return</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ind_old = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ind_now = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Do</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">While</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> ( </span><span style="font-variant-ligatures: no-common-ligatures">.true.</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> )</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures">      (n == list(ind_now)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        match=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Return</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (n >  list(ind_now)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (ind_old == ind_top) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Return</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        ind_old = ind_now</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        ind_now = (ind_old+ind_top</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span><span style="font-variant-ligatures: no-common-ligatures">)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (n <  list(ind_now)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        ind_now = (ind_old+ind_now)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (ind_now == ind_old) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Return</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Function</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> match</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> shellsort(n,list)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 shell sort routine.  Sorts an array of integers into</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! ascending order.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov august 2004</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">,                   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Integer</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, </span><span style="font-variant-ligatures: no-common-ligatures">Dimension</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:* ), </span><span style="font-variant-ligatures: no-common-ligatures">Intent</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">( </span><span style="font-variant-ligatures: no-common-ligatures">InOut</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> ) :: list</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Logical</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> :: </span><span style="font-variant-ligatures: no-common-ligatures">go</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures"> :: nl,index,value,i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! set up sort</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (n > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! number of lists</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     nl = n/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! iterate shell sort until there is a list</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (nl > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! for all lists from next-to-ground-level up to their end</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=nl</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span><span style="font-variant-ligatures: no-common-ligatures">,n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           value = list(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           index = i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Antibubble down between levels of the same list</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">go</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (index > nl </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">go</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">go</span><span style="font-variant-ligatures: no-common-ligatures"> = (list(index-nl) > value)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">go</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 list(index) = list(index-nl)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 index = index-nl</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Last insertion as close to the ground as it gets</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           list(index) = value</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Decrease the number of lists</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        nl = nl/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> shellsort</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> shellsort</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">(n,rank,list)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 shell sort routine.  Sorts an array of integers (list) into</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! ascending order.  The original rank of array list is kept in rank.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov august 2004</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">,                   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">, </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:* ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">InOut</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: list,rank</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Logical</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> :: </span><span style="font-variant-ligatures: no-common-ligatures">go</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures"> :: nl,index,value,i,rang</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! set up sort</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (n > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! number of lists</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     nl = n/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! iterate shell sort until there is a list</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (nl > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! for all lists from next-to-ground-level up to their end</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=nl</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+1</span><span style="font-variant-ligatures: no-common-ligatures">,n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           value = list(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           rang  = rank(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           index = i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Antibubble down between levels of the same list</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">go</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (index > nl </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">go</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">go</span><span style="font-variant-ligatures: no-common-ligatures"> = (list(index-nl) > value)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">go</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 list(index) = list(index-nl)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 rank(index) = rank(index-nl)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 index = index-nl</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Last insertion as close to the ground as it gets</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           list(index) = value</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           rank(index) = rang</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Decrease the number of lists</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        nl = nl/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> shellsort</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> dcell(aaa,bbb)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 subroutine to calculate the dimensional properties of a</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! simulation cell specified by the input 3x3 matrix aaa (cell vectors in</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! rows, the matrix is in the form of one dimensional reading</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (row1,row2,row3).</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! The results are returned in the array bbb, with:</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! bbb(1 to 3) - lengths of cell vectors: a(x,y,z) , b(x,y,z) , c(x,y,z)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! bbb(4 to 6) - cosines of cell angles: gamma(a,c) , alpha(b,c) , beta(a,c)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! bbb(7 to 9) - perpendicular cell widths : wx(y,z) , wy(x,z) , wz(x,y)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! bbb(10)     - cell volume</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - w.smith july 1992</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! amended   - i.t.todorov may 2008</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures"> ),  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: aaa</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures"> ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">(   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Out</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: bbb</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">,axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">,bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">,bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">,cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">,cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">),y(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">),z(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">),d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! calculate lengths of cell vectors</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=Sqrt(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=Sqrt(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=Sqrt(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! calculate cosines of cell angles</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)=(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">))/(bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)=(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">))/(bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)=(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">))/(bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! calculate vector products of cell vectors</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)-aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)-aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)-aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)-aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)-aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)-aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)-aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)-aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)-aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! calculate volume of cell</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">)=Abs(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! calculate cell perpendicular widths</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">)/Sqrt(bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">*bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">+bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*bxc</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">)/Sqrt(cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">*cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">+cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*cxa</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">)/Sqrt(axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">*axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">+axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*axb</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=Abs(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">))/bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) ; y(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=Abs(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">))/bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) ; z(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=Abs(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">))/bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=Abs(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">))/bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) ; y(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=Abs(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">))/bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) ; z(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=Abs(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">))/bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=Abs(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">))/bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) ; y(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=Abs(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">))/bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) ; z(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=Abs(aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">))/bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! distribute widths</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures">      (x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) >= x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) >= x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (y(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) >= y(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) >= x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) >= x(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (y(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) >= y(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (y(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) >= y(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=d(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> dcell</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> invert(a,b,d)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 subroutine to invert a 3x3 matrix using cofactors</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! matrices are in the form of one dimensional array reading</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (row1,row2,row3)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! a - input matrix</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! b - inverted matrix</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! d - determinant</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - w.smith july 1992</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! amended   - i.t.todorov august 2004</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures"> ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: a</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures"> ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">(   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Out</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: b</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ),                   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">(   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Out</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: d</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: r</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! calculate adjoint matrix</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)-a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)-a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)-a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)=a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)-a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)=a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)-a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)=a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)-a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)=a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)-a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)-a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)-a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! calculate determinant</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  d=a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)+a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)+a(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  r=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Abs(d) > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp) r=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/d</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! complete inverse matrix</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=r*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=r*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=r*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)=r*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)=r*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)=r*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)=r*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=r*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=r*b(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> invert</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> images(imcon,cell,pairs,xxx,yyy,zzz)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 subroutine for calculating the minimum image vector of</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! atom pairs within a specified MD cell.  The cell matrix is in the form</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! of one dimensional array reading (row1,row2,row3).</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Image conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=0 no boundary conditions apply</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=1 standard cubic boundaries apply</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=2 orthorhombic boundaries apply</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=3 parallelepiped boundaries apply</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=4 truncated octahedron boundaries apply NOT AVAILABLE in DD !!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=5 rhombic dodecahedron boundaries apply NOT AVAILABLE in DD !!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=6 x-y parallelogram boundary conditions : no periodicity in z</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=7 hexagonal prism boundaries apply      NOT AVAILABLE in DD !!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Note: in all cases the centre of the MD cell is at (0,0,0)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - w.smith july 1992</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! amended   - i.t.todorov august 2004</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">,                              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: imcon,pairs</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures"> ),  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: cell</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:* ),  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">InOut</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: xxx,yyy,zzz</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! standard square roots</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.4142135662373095e0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.7320508075688772e0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">           :: i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: aaa,bbb,ccc,ddd,det,rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">), &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       xss,yss,zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! standard cubic boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     aaa=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,pairs</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=xxx(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(aaa*xxx(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=yyy(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(aaa*yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=zzz(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(aaa*zzz(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! rectangular (slab) boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     aaa=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     bbb=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ccc=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,pairs</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=xxx(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(aaa*xxx(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=yyy(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(bbb*yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=zzz(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(ccc*zzz(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! parallelepiped boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> invert(cell,rcell,det)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,pairs</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xxx(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*yyy(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*xxx(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yyy(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*xxx(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*yyy(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=xss-Anint(xss)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=yss-Anint(yss)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=zss-Anint(zss)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*yss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*xss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*xss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*yss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! truncated octahedral boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.not.</span><span style="font-variant-ligatures: no-common-ligatures">(Abs(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)) < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> Abs(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)) < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,*) </span><span style="font-variant-ligatures: no-common-ligatures">'Error in IMAGES'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     aaa=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,pairs</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=xxx(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(aaa*xxx(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=yyy(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(aaa*yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=zzz(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(aaa*zzz(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> ((Abs(xxx(i))+Abs(yyy(i))+Abs(zzz(i))) >= </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.75</span><span style="font-variant-ligatures: no-common-ligatures">_wp*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xxx(i)=xxx(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),xxx(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yyy(i)=yyy(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           zzz(i)=zzz(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),zzz(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! rhombic Dodecahedral boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.not.</span><span style="font-variant-ligatures: no-common-ligatures">(Abs(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)) < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> Abs(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,*) </span><span style="font-variant-ligatures: no-common-ligatures">'Error in IMAGES'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     aaa=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     bbb=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,pairs</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=xxx(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(aaa*xxx(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=yyy(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(aaa*yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=zzz(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(bbb*zzz(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> ((Abs(xxx(i))+Abs(yyy(i))+Abs(rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*zzz(i))) >= cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xxx(i)=xxx(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),xxx(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yyy(i)=yyy(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           zzz(i)=zzz(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">),zzz(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! x-y boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     det=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Abs(det) < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,*) </span><span style="font-variant-ligatures: no-common-ligatures">'Error in IMAGES'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     det=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/det</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) =  det*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) = -det*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">) = -det*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">) =  det*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,pairs</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xxx(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*xxx(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=xss-Anint(xss)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=yss-Anint(yss)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*xss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! hexagonal prism boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Abs(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)-rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)) > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,*) </span><span style="font-variant-ligatures: no-common-ligatures">'Error in IMAGES'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     aaa=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)/(rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     bbb=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)/rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ccc=rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ddd=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,pairs</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=yyy(i)-bbb*Anint(ccc*yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=zzz(i)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*Anint(ddd*zzz(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> ((Abs(yyy(i))+Abs(rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*xxx(i))) >= bbb) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xxx(i)=xxx(i)-rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*Sign(aaa,xxx(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yyy(i)=yyy(i)-Sign(aaa,yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> images</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> pbcshift(imcon,cell,natms,xxx,yyy,zzz)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 subroutine for calculating the minimum image of atoms within</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! a specified MD cell in accordance with the domain decomposition</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! boundary convention for fractional coordinates: every coordinate must</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! be intervaled as [-0.5,+0.5)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Note: in all cases the centre of the MD cell is at (0,0,0)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=0 no boundary conditions apply</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=1 standard cubic boundaries apply</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=2 orthorhombic boundaries apply</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=3 parallelepiped boundaries apply</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=4 truncated octahedron boundaries apply NOT AVAILABLE in DD !!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=5 rhombic dodecahedron boundaries apply NOT AVAILABLE in DD !!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=6 x-y parallelogram boundary conditions : no periodicity in z</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! imcon=7 hexagonal prism boundaries apply      NOT AVAILABLE in DD !!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov july 2003</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">,                              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: imcon,natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures"> ),  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: cell</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:* ),  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">InOut</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: xxx,yyy,zzz</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! standard square roots</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.4142135662373095e0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.7320508075688772e0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">           :: i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: half_minus</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: aaa,bbb,ccc,ddd,det,rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">), &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       xss,yss,zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! define half-</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  half_minus = Nearest(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! standard cubic boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     aaa=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=aaa*xxx(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=aaa*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=aaa*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=xss-Anint(xss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (xss >= half_minus) xss=-xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=yss-Anint(yss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yss >= half_minus) yss=-yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=zss-Anint(zss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (zss >= half_minus) zss=-zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! rectangular boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     aaa=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     bbb=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ccc=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=aaa*xxx(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=bbb*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=ccc*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=xss-Anint(xss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (xss >= half_minus) xss=-xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=yss-Anint(yss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yss >= half_minus) yss=-yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=zss-Anint(zss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (zss >= half_minus) zss=-zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! parallelepiped boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> invert(cell,rcell,det)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xxx(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*yyy(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*xxx(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yyy(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*xxx(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*yyy(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=xss-Anint(xss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (xss >= half_minus) xss=-xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=yss-Anint(yss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yss >= half_minus) yss=-yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=zss-Anint(zss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (zss >= half_minus) zss=-zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*yss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*xss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*xss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*yss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! truncated octahedral boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.not.</span><span style="font-variant-ligatures: no-common-ligatures">(Abs(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)) < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> Abs(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)) < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,*) </span><span style="font-variant-ligatures: no-common-ligatures">'Error in PBCSHIFT'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     aaa=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=aaa*xxx(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=aaa*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=aaa*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=xss-Anint(xss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (xss >= half_minus) xss=-xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=yss-Anint(yss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yss >= half_minus) yss=-yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=zss-Anint(zss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (zss >= half_minus) zss=-zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> ((Abs(xxx(i))+Abs(yyy(i))+Abs(zzz(i))) >= </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.75</span><span style="font-variant-ligatures: no-common-ligatures">_wp*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xxx(i)=xxx(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),xxx(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yyy(i)=yyy(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           zzz(i)=zzz(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),zzz(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xss=aaa*xxx(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yss=aaa*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           zss=aaa*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xss=xss-Anint(xss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (xss >= half_minus) xss=-xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yss=yss-Anint(yss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yss >= half_minus) yss=-yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           zss=zss-Anint(zss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (zss >= half_minus) zss=-zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xxx(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yyy(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           zzz(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! rhombic Dodecahedral boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.not.</span><span style="font-variant-ligatures: no-common-ligatures">(Abs(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)) < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> Abs(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,*) </span><span style="font-variant-ligatures: no-common-ligatures">'Error in PBCSHIFT'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     aaa=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     bbb=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=aaa*xxx(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=aaa*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=bbb*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=xss-Anint(xss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (xss >= half_minus) xss=-xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=yss-Anint(yss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yss >= half_minus) yss=-yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=zss-Anint(zss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (zss >= half_minus) zss=-zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> ((Abs(xxx(i))+Abs(yyy(i))+Abs(rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">*zzz(i))) >= cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xxx(i)=xxx(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),xxx(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yyy(i)=yyy(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">),yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           zzz(i)=zzz(i)</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*Sign(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">),zzz(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xss=aaa*xxx(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yss=aaa*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           zss=bbb*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xss=xss-Anint(xss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (xss >= half_minus) xss=-xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yss=yss-Anint(yss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yss >= half_minus) yss=-yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           zss=zss-Anint(zss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (zss >= half_minus) zss=-zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xxx(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yyy(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           zzz(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! x-y boundary conditions (SLAB)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     det=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)-cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Abs(det) < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,*) </span><span style="font-variant-ligatures: no-common-ligatures">'Error in PBCSHIFT'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     det=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/det</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) =  det*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">) = -det*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">) = -det*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">) =  det*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xxx(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*xxx(i)+rcell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xss=xss-Anint(xss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (xss >= half_minus) xss=-xss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=yss-Anint(yss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yss >= half_minus) yss=-yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        xxx(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*xss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*xss+cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (imcon == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! hexagonal prism boundary conditions</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Abs(cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)-rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)) > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-6</span><span style="font-variant-ligatures: no-common-ligatures">_wp) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(*,*) </span><span style="font-variant-ligatures: no-common-ligatures">'Error in PBCSHIFT'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">STOP</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     aaa=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)/(rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     bbb=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)/rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ccc=rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     ddd=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp/cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,natms</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=ddd*zzz(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zss=zss-Anint(zss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (zss >= half_minus) zss=-zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        zzz(i)=cell(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*zss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=ccc*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yss=yss-Anint(yss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yss >= half_minus) yss=-yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        yyy(i)=bbb*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> ((Abs(yyy(i))+Abs(rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*xxx(i))) >= bbb) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           xxx(i)=xxx(i)-rt</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">*Sign(aaa,xxx(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yyy(i)=yyy(i)-Sign(aaa,yyy(i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yss=ccc*yyy(i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yss=yss-Anint(yss) ; </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (yss >= half_minus) yss=-yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           yyy(i)=bbb*yss</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> pbcshift</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> jacobi(n,aaa,vvv)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Diagonalisation of real square symmetric matrices by the Jacobi method:</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! a sequence of Jacobi rotations</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Users must ensure the symmetry of the input matrix</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! input parameters: n   - matrix dimension</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                   aaa - the matrix to be diagonalised</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                   vvv - the (diagonalised) eigenvector matrix</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Jacobi processes lower triangle only - strictly upper triangle</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                                        remains unchanged</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Variable rho sets absolute tolerance on convergence</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Variable test is a moving tolerance that diminishes on each pass</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! until true convergence test<rho</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! A ZERO matrices are accepted and returned</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov july 2008</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">,                                    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Dimension</span><span style="font-variant-ligatures: no-common-ligatures"> ( </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:n , </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:n ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">InOut</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: aaa,vvv</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Parameter</span><span style="font-variant-ligatures: no-common-ligatures"> :: rho = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0e-20</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures">           :: pass</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">           :: i,j,k </span><span style="font-variant-ligatures: no-common-ligatures; color: #008400">! ,l</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: zero_plus</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ) :: scale,test,                      &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       v_d_hor,v_d_off,v_d_ver,v_d_mid, &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       omg,s_s,s,c_c,c,s_c,tmp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! define zero+</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  zero_plus = Nearest(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!  l=0 ! Iteration counter</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Rescale (lower triangle) matrix for optimal accuracy</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! by the largest by magnitude diagonal element</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  scale=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Abs(aaa(i,i)) > scale) scale=Abs(aaa(i,i))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (scale <= zero_plus) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vvv=aaa</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Return</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">! Accept & Return zero matrices</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> j=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           aaa(j,i)=aaa(j,i)/scale</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Set initial value of moving tolerance</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Sum of all off-diagonal elements (strictly lower triangle)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  test=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">,n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> j=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,i</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        test=test+aaa(j,i)**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  test=Sqrt(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp*test)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Initialize eigenvectors</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  vvv=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     vvv(i,i)=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Accept & Return already diagonalised matrices</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (as well as zero matrices)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (test < rho) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Return</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Recycle until absolute tolerance satisfied</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (test > rho)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     test=test/</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(n,wp)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (test < rho) test=rho</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Jacobi diagonalisation</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     pass=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Recycle until moving tolerance satisfied</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (pass)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        pass=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.false.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Loop around the strictly lower triangle matrix</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">,n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> j=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,i</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Abs(aaa(j,i)) >= test) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!                 l=l+1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 pass=</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 v_d_hor=aaa(i,i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 v_d_ver=aaa(j,j)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 v_d_off=aaa(j,i)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 v_d_mid=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.5</span><span style="font-variant-ligatures: no-common-ligatures">_wp*(v_d_ver-v_d_hor)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Abs(v_d_mid) < rho) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                    omg=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                    omg=-v_d_off/Sqrt(v_d_off**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">+v_d_mid**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (v_d_mid < </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp) omg=-omg</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 s=omg/Sqrt(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp*(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp+Sqrt(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp-omg**</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 s_s=s*s ; c_c=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp-s_s ; c=sqrt(c_c) ; s_c=s*c</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> k=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures">      (k <= j) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       tmp     =aaa(k,j)*c-aaa(k,i)*s</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       aaa(k,i)=aaa(k,j)*s+aaa(k,i)*c</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       aaa(k,j)=tmp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (k >  i) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       tmp     =aaa(j,k)*c-aaa(i,k)*s</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       aaa(i,k)=aaa(j,k)*s+aaa(i,k)*c</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       aaa(j,k)=tmp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       tmp     =aaa(j,k)*c-aaa(k,i)*s</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       aaa(k,i)=aaa(j,k)*s+aaa(k,i)*c</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                       aaa(j,k)=tmp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                    tmp     =vvv(k,j)*c-vvv(k,i)*s</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                    vvv(k,i)=vvv(k,j)*s+vvv(k,i)*c</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                    vvv(k,j)=tmp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 aaa(i,i)=v_d_hor*c_c+v_d_ver*s_s</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp*v_d_off*s_c</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 aaa(j,j)=v_d_hor*s_s+v_d_ver*c_c</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-2.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp*v_d_off*s_c</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">                 aaa(j,i)=(v_d_ver-v_d_hor)*s_c+v_d_off*(c_c-s_s)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">           </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Rescale back the lower triangle matrix</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,n</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> j=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        aaa(j,i)=aaa(j,i)*scale</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> jacobi</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> mat_mul(aaa,bbb,ccc)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! matrix multiply routine: A*B=C (note order!)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Note: A, B and C are 3x3 matrices in linear arrays as used in dl_poly</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - w.smith april 2009</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">),bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">(   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Out</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: ccc(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ccc(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ccc(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ccc(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ccc(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ccc(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ccc(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ccc(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ccc(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  ccc(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)=aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)+aaa(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)*bbb(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> mat_mul</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> gtime(t)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 timing routine</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov may 2004</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">(   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Out</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: t</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures">,               </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: newjob = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Character</span><span style="font-variant-ligatures: no-common-ligatures">( Len = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">  ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: date   = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">,               </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: days   = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ),     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">to</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Character</span><span style="font-variant-ligatures: no-common-ligatures">( Len = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">  )       :: date</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Character</span><span style="font-variant-ligatures: no-common-ligatures">( Len = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures"> )       :: time</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Character</span><span style="font-variant-ligatures: no-common-ligatures">( Len = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">  )       :: zone</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">                     :: value(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (newjob) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     newjob = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.false.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> date_and_time(date,time,zone,value)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">to</span><span style="font-variant-ligatures: no-common-ligatures"> = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(value(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">),wp)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3600.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp + </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(value(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">),wp)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">60.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp   + &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(value(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">),wp)           + </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(value(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">),wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1000.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     t = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> date_and_time(date</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,time,zone,value)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! time-per-timestep & start-up and close-down times</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! are assumed to be shorter than 24h</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (date /= date</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        date = date</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">        days = days + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     t = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(value(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">5</span><span style="font-variant-ligatures: no-common-ligatures">),wp)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">3600.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp + </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(value(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">6</span><span style="font-variant-ligatures: no-common-ligatures">),wp)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">60.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp   + &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">         </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(value(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">7</span><span style="font-variant-ligatures: no-common-ligatures">),wp)           + </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(value(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">8</span><span style="font-variant-ligatures: no-common-ligatures">),wp)/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1000.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp + &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">         </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">(days,wp)*</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">86400.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp - </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">to</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> gtime</span></p><div><span style="font-variant-ligatures: no-common-ligatures; color: #000000">
</span></div>

<span style="color:#ff0000;">parse_module.f90</span>

<p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Module</span><span style="font-variant-ligatures: no-common-ligatures"> parse_module</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 module containing tools for parsing textual input</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov may 2004</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Public</span><span style="font-variant-ligatures: no-common-ligatures"> :: tabs_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_blanks, strip_blanks, lower_case, get_word, word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures">Contains</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> tabs_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_blanks(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 subroutine to convert tabs into blanks in a string</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov may 2010</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Character</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">( Len = * ), </span><span style="font-variant-ligatures: no-common-ligatures">Intent</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">( </span><span style="font-variant-ligatures: no-common-ligatures">InOut</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> ) :: </span><span style="font-variant-ligatures: no-common-ligatures">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">              :: i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,Len_Trim(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == Achar(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">9</span><span style="font-variant-ligatures: no-common-ligatures">)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> tabs_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_blanks</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> strip_blanks(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 subroutine to strip blanks from either end of a string</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov july 2009</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Character</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">( Len = * ), </span><span style="font-variant-ligatures: no-common-ligatures">Intent</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">( </span><span style="font-variant-ligatures: no-common-ligatures">InOut</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> ) :: </span><span style="font-variant-ligatures: no-common-ligatures">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures"> = Trim(Adjustl(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">))</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> strip_blanks</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> lower_case(</span><span style="font-variant-ligatures: no-common-ligatures">record</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 subroutine to lower the character case of a string.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Transportable to non-ASCII machines</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov june 2004</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Character</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">( Len = * ), </span><span style="font-variant-ligatures: no-common-ligatures">Intent</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">( </span><span style="font-variant-ligatures: no-common-ligatures">InOut</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> ) :: </span><span style="font-variant-ligatures: no-common-ligatures">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures"> :: i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">,Len(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'A'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'a'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'B'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'b'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'C'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'c'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'D'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'d'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'E'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'e'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'F'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'f'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'G'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'g'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'H'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'h'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'I'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'i'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'J'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'j'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'K'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'k'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'L'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'l'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'M'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'m'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'N'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'n'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'O'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'o'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'P'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'p'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'Q'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'q'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'R'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'r'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'S'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'s'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'T'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'t'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'U'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'u'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'V'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'v'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'W'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'w'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'X'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'x'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'Y'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'y'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'Z'</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(i:i) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'z'</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> lower_case</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures"> get_word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">,word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 subroutine to transfer a word from a string</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! record loses a word and leading blanks</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! word fills up with the word as much as it can contain</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov june 2004</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Character</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">( Len = * ), </span><span style="font-variant-ligatures: no-common-ligatures">Intent</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">( </span><span style="font-variant-ligatures: no-common-ligatures">InOut</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> ) :: </span><span style="font-variant-ligatures: no-common-ligatures">record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Character</span><span style="font-variant-ligatures: no-common-ligatures">( Len = * ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">(   </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Out</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: word</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures"> :: transfer</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures"> :: rec_len,word_len,rec_ind,word_ind</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Strip blanks in record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> strip_blanks(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Get record and word lengths</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    rec_len  = Len_Trim(</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    word_len = Len(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Initialise counters and word, and keep-transferring boolean</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    rec_ind  = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    word_ind = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    word     = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    transfer = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Start transferring</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">While</span><span style="font-variant-ligatures: no-common-ligatures"> (transfer)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Check for end of record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (rec_ind < rec_len) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          rec_ind = rec_ind + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Check for end of word in record</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (</span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(rec_ind:rec_ind) == </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span><span style="font-variant-ligatures: no-common-ligatures">) transfer = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.false.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          transfer = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.false.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Transfer in word if there is space in word and transfer is true</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (word_ind < word_len </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.and.</span><span style="font-variant-ligatures: no-common-ligatures"> transfer) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          word_ind = word_ind + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          word(word_ind:word_ind) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(rec_ind:rec_ind)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(rec_ind:rec_ind) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! Transfer to nothing if there is no space in word and transfer is true</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (transfer) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">record</span><span style="font-variant-ligatures: no-common-ligatures">(rec_ind:rec_ind) = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">End</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">Subroutine</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> get_word</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Function</span><span style="font-variant-ligatures: no-common-ligatures"> word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word,def,report)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 function for extracting real numbers from a character string</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! with no blanks between the characters of the number.  The optional</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! argument 'def' suppresses error reporting to return a safe value</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (1) Numbers as 2.0e-3/3.d-04 are processable as only one slash is</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!     permitted in the string!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (2) Numbers cannot start or finish with a slash!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (3) A blank string is read as zero!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! (4) Numbers must sensible!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov november 2009</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Character</span><span style="font-variant-ligatures: no-common-ligatures">( Len = * ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    )           :: word</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( kind = wp ),    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Optional</span><span style="font-variant-ligatures: no-common-ligatures"> :: def</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures">,              </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Optional</span><span style="font-variant-ligatures: no-common-ligatures"> :: report</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Character</span><span style="font-variant-ligatures: no-common-ligatures">( Len = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">40</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: forma</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures">               :: l_report = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">               :: word_end,slash_position</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( kind = wp )     :: word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real,denominator</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Present(report)) l_report = report</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    denominator = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    word_end = Len_Trim(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    slash_position = Index(word,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'/'</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (word_end /= </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (slash_position == </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.or.</span><span style="font-variant-ligatures: no-common-ligatures"> slash_position == word_end) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Go</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">To</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">30</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Present(def)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real = def</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Return</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (slash_position > </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       forma = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(forma, </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">) word_end - slash_position</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(word(slash_position + </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:word_end), forma, Err=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">30</span><span style="font-variant-ligatures: no-common-ligatures">) denominator</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       word_end = slash_position - </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    forma = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(forma,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures">) word_end</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Read</span><span style="font-variant-ligatures: no-common-ligatures">(word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">:word_end), forma, Err=</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">30</span><span style="font-variant-ligatures: no-common-ligatures">) word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real = word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real / denominator</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Return</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">20</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Format</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">(</span><span style="font-variant-ligatures: no-common-ligatures">'(f'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">,i</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">,</span><span style="font-variant-ligatures: no-common-ligatures">'.0)'</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">30</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">  </span><span style="font-variant-ligatures: no-common-ligatures">Continue</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (Present(def)) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real = def</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (l_report) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit = *, Fmt = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(1x,3a,g20.10,a)'</span><span style="font-variant-ligatures: no-common-ligatures">) &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">          </span><span style="font-variant-ligatures: no-common-ligatures">"*** warning - word_2_real defaulted word # "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:word_end), </span><span style="font-variant-ligatures: no-common-ligatures">" # to number # "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, def, </span><span style="font-variant-ligatures: no-common-ligatures">" # ***"</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0.0</span><span style="font-variant-ligatures: no-common-ligatures">_wp</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(Unit = *, Fmt = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(1x,3a)'</span><span style="font-variant-ligatures: no-common-ligatures">) &</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(209, 47, 27);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">          </span><span style="font-variant-ligatures: no-common-ligatures">"*** warning - word_2_real exepected to read a number but found # "</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">, word(</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">:word_end), </span><span style="font-variant-ligatures: no-common-ligatures">" # ***"</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Function</span><span style="font-variant-ligatures: no-common-ligatures"> word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Function</span><span style="font-variant-ligatures: no-common-ligatures"> truncate_real(r)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! dl_poly_4 function for truncating real numbers to the approximate</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! precision in decimal digits for the +/-0.___E+/-___ representation,</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! which is 2*Bit_Size(real)-1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! copyright - daresbury laboratory</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">! author    - i.t.todorov october 2005</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Use</span><span style="font-variant-ligatures: no-common-ligatures"> kinds_f</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">90</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(186, 45, 162);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">    </span><span style="font-variant-ligatures: no-common-ligatures">Implicit</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> </span><span style="font-variant-ligatures: no-common-ligatures">None</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Intent</span><span style="font-variant-ligatures: no-common-ligatures">( </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">In</span><span style="font-variant-ligatures: no-common-ligatures">    ) :: r</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Logical</span><span style="font-variant-ligatures: no-common-ligatures">               , </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: newjob = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.true.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Character</span><span style="font-variant-ligatures: no-common-ligatures">( Len = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">40</span><span style="font-variant-ligatures: no-common-ligatures">  ), </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: forma  = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">               , </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Save</span><span style="font-variant-ligatures: no-common-ligatures"> :: k      = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Character</span><span style="font-variant-ligatures: no-common-ligatures">( Len = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">100</span><span style="font-variant-ligatures: no-common-ligatures"> ) :: word</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Integer</span><span style="font-variant-ligatures: no-common-ligatures">                :: e_position,word_end,i</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Real</span><span style="font-variant-ligatures: no-common-ligatures">( Kind = wp )      :: truncate_real</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (newjob) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       newjob = </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">.false.</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 132, 0);"><span style="font-variant-ligatures: no-common-ligatures; color: #000000">       k = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">64</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000">/</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">4</span><span style="font-variant-ligatures: no-common-ligatures; color: #000000"> - </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">1</span><span style="font-variant-ligatures: no-common-ligatures">! Bit_Size(0.0_wp)/4 - 1</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(forma ,</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">) k</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+10</span><span style="font-variant-ligatures: no-common-ligatures">,k</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">10</span><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Format</span><span style="font-variant-ligatures: no-common-ligatures">(</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'(0p,e'</span><span style="font-variant-ligatures: no-common-ligatures">,i</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'.'</span><span style="font-variant-ligatures: no-common-ligatures">,i</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span><span style="font-variant-ligatures: no-common-ligatures">,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">')'</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    word = </span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Write</span><span style="font-variant-ligatures: no-common-ligatures">(word,forma) r</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> lower_case(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    word_end = Len_Trim(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    e_position = </span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">0</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    e_position = Index(word,</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">'e'</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span><span style="font-variant-ligatures: no-common-ligatures"> i=e_position</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">-3</span><span style="font-variant-ligatures: no-common-ligatures">,word_end</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span><span style="font-variant-ligatures: no-common-ligatures"> (i</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+3</span><span style="font-variant-ligatures: no-common-ligatures"> <= word_end) </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Then</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          word(i:i)=word(i</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+3</span><span style="font-variant-ligatures: no-common-ligatures">:i</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">+3</span><span style="font-variant-ligatures: no-common-ligatures">)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Else</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">          word(i:i)=</span><span style="font-variant-ligatures: no-common-ligatures; color: #d12f1b">' '</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">If</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Do</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Call</span><span style="font-variant-ligatures: no-common-ligatures"> strip_blanks(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    truncate_real=word_</span><span style="font-variant-ligatures: no-common-ligatures; color: #272ad8">2</span><span style="font-variant-ligatures: no-common-ligatures">_real(word)</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Function</span><span style="font-variant-ligatures: no-common-ligatures"> truncate_real</span></p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span>
</p><p style="margin-top: 0px; margin-bottom: 0px; font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">End</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures; color: #ba2da2">Module</span><span style="font-variant-ligatures: no-common-ligatures"> parse_module</span></p><div><span style="font-variant-ligatures: no-common-ligatures">
</span></div>