conquest安装（无root权限不联网不配置环境变量）

一、 blas-3.8.0

tar -zxvf blas-3.8.0.tgz

#修改 make.inc
 FORTRAN  = gfortran -mhost -mieee -mftz -fno-second-underscore -fPIC - std=legacy
 OPTS     = -O3
 DRVOPTS  = $(OPTS)
 NOOPT    =
 LOADER   = gfortran -mhost -mieee -mftz -fno-second-underscore -fPIC -std=legacy
 LOADOPTS =
#
#The archiver and the flag(s) to use when building archive (library)
#If you system has no ranlib, set RANLIB = echo.
#
 ARCH     = ar
 ARCHFLAGS= cr
 RANLIB   = ranlib

make
cp blas_LINUX.a  ../lib/libblas.a

二、 lapack-3.8.0

tar -zxvf lapack-3.8.0.tar.gz
cp INSTALL/make.inc.gfortran  ./make.inc
#修改make.inc

#CC is the C compiler, normally invoked with options CFLAGS.
#
CC     = gcc  -mieee -mftz -mhost
CFLAGS = -O3


FORTRAN = gfortran -mhost  -mieee -mftz
OPTS    = -O2 -frecursive -fPIC
DRVOPTS = $(OPTS)
NOOPT   = -O0 -frecursive -fPIC

#Define LOADER and LOADOPTS to refer to the loader and desired
#load options for your machine.
#
LOADER   = gfortran  -mieee -mftz -mhost
LOADOPTS =

#The archiver and the flag(s) to use when building an archive
#(library).  If your system has no ranlib, set RANLIB = echo.
#
ARCH      = ar
ARCHFLAGS = cr
RANLIB    = ranlib

make lapacklib
cp liblapack.a ../lib 

三、 scalapack-2.1.0.tar.gz

tar -zxvf scalapack-2.1.0.tar.gz
cp SLmake.inc.example SLmake.inc
#修改 SLmake.inc

FC            = mpif90 -mieee -mftz
CC            = mpicc -mieee -mftz
NOOPT         = -O0
FCFLAGS       = -O3
CCFLAGS       = -O3
FCLOADER      = $(FC)
CCLOADER      = $(CC)
FCLOADFLAGS   = $(FCFLAGS)
CCLOADFLAGS   = $(CCFLAGS)

#
#The archiver and the flag(s) to use when building archive (library)
#Also the ranlib routine.  If your system has no ranlib, set RANLIB = echo
#

ARCH          = ar
ARCHFLAGS     = cr
RANLIB        = ranlib

#
#The name of the ScaLAPACK library to be created
#

SCALAPACKLIB  = libscalapack.a

#
#BLAS, LAPACK (and possibly other) libraries needed for linking test programs
#

BLASLIB       = -lblas  -L/home/export/online1/systest/cesm/lyn/software/conquest/lib
LAPACKLIB    = -llapack -L/home/export/online1/systest/cesm/lyn/software/conquest/lib

make
cp libscalapack.a ../lib/

四、 fftw-3.3.8

tar -zxvf fftw-3.3.8.tar.gz
mkdir fftw-338 
cd  fftw-3.3.8 
./configure CC= “gcc  -mieee -mftz -mhost “ FC=” gfortan  -mieee -mftz -mhost “ FXX=” gfortran -mieee -mftz -mhost “ --host=alpha AR=ar RANLIB=ranlib --prefix= /home/export/online1/systest/cesm/lyn/software/conquest/fftw-338 
make
make install

五、 CONQUEST-release-master.zip

unzip CONQUEST-release-master.zip
cd CONQUEST-release-master/src/
#修改 system.make

#Set compilers
FC=mpif90 -mieee -mftz
F77=mpif77 -mieee -mftz
#
#Linking flags
#
ROOT_PATH= /home/export/online1/systest/cesm/lyn/software/conquest
LINKFLAGS= -L$(ROOT_PATH)/lib
#-L/usr/local/lib
ARFLAGS=

#Compilation flags
COMPFLAGS= -O3 $(XC_COMPFLAGS)
COMPFLAGS_F77= $(COMPFLAGS)

#Set BLAS and LAPACK libraries
BLAS= -llapack -L$(ROOT_PATH)/lib -lblas -L$(ROOT_PATH)/lib

#Full library call; remove scalapack if using dummy diag module
LIBS= $(FFT_LIB) $(XC_LIB) $(ROOT_PATH)/lib/libscalapack.a $(BLAS)

#LibXC compatibility (LibXC below) or Conquest XC library

#Conquest XC library
XC_LIBRARY = CQ
XC_LIB =
XC_COMPFLAGS =

#LibXC compatibility
#Choose old LibXC (v2.x) or modern versions
#XC_LIBRARY = LibXC_v2
#XC_LIBRARY = LibXC
#XC_LIB = -lxcf90 -lxc
#XC_COMPFLAGS = -I/usr/local/include

#Set FFT library
FFT_LIB= -lfftw3 -L/home/export/online1/systest/cesm/lyn/software/conquest/fftw-338/lib

make (若报错，没有生成 makedeps.txt,无法进行下去，则拷贝 从其他机器上生成的makedeps.txt（文件已上传至资源）到此目录 ，修改 Makefile（将63行注释掉）文件后重新make)

61     sed "s/BBB/"`git symbolic-ref HEAD | cut -b 12-`"/" $(COMMENT) | sed "s/RRR/"`git describe --tags`"/" >> datestamp.f90
62     $(ECHOSTR) "end module datestamp" >> datestamp.f90
63 #./makedeps makedeps.txt $^
64     sed /"^mpi.o"/D makedeps.txt > deps.obj.inc

cp system.make  ../tools/BasisGeneration/
cd ../tools/BasisGeneration/
#若缺少deps.obj（文件已上传至资源），放置到tools/BasisGeneration目录下 
make 
#在bin下成功生成 Conquest MakeIonFiles 可执行文件

算例测试

1、进入到CONQUEST-release-master/pseudo-and-pao/PBE/Si/ 目录下,
将 MakeIonFiles 和Conquest 拷贝至此目录下。
2、生成 SiCQ.ion 。将SiCQ.ion拷贝为Si.ion

./MakeIonFiles

3、新建文件Conquest_ion_input,输入以下内容

AtomMove.TypeOfRun static
 IO.Coordinates coords.dat
 Grid.GridCutoff  50
 Diag.MPMesh   T
 Diag.GammaCentred T
 Diag.MPMeshX  2
 Diag.MPMeshY  2
 Diag.MPMeshZ  2
 General.NumberOfSpecies  1
 %block ChemicalSpeciesLabel
  1 28.086 Si
  %endblock

新建坐标文件coords.dat

10.36  0.00  0.00
 0.00 10.36  0.00
 0.00  0.00 10.36
8
 0.000 0.000 0.000  1 T T T
 0.500 0.500 0.000  1 T T T
 0.500 0.000 0.500  1 T T T
 0.000 0.500 0.500  1 T T T
 0.250 0.250 0.250  1 T T T
 0.750 0.750 0.250  1 T T T
 0.250 0.750 0.750  1 T T T
 0.750 0.250 0.750  1 T T T

提交测试命令，生成Conquest_out文件。

./Conquest