eigen库安装_VASP环境安装-Alamode软件安装

alamode安装

intel 环境

并且spglib的库已经安装在/usr/local/lib中

#修改系统环境变量
vim ~/.bashrc

主要是防止alamode安装后。运行时提示找不到spglib的库

软件下载地址

sourceforge: http://sourceforge.net/projects/alamode

github: https://github.com/ttadano/alamode

配套的eigen和boost下载地址

eigen： http://eigen.tuxfamily.org/index.php?title=Main_Page

boost： https://www.boost.org/

安装编译

#进入alamode文件夹并在里面创建一个etc文件夹

编译alm

进入alm文件夹

cp Makefile.linux Makefile

修改Makefile

.SUFFIXES: .h .cpp
#-----------------------------------------------
# Makefile for the program 'ALM'.
# Please modify the variables properly.
# We recommend to use Intel c++ compiler.
#-----------------------------------------------

CXX = icpc 
CXXFLAGS = -O2 -xHOST -qopenmp -std=c++11
INCLUDE = -I../include -I$(HOME)/include -I/usr/local/include

CXXL = ${CXX}
LDFLAGS = -mkl -L/usr/local/lib -lsymspg

LAPACK = 
LIBS = ${LAPACK}

#-----------------------------------------------
# General rules 
#-----------------------------------------------

.cpp.o:
    ${CXX} ${CXXFLAGS} ${INCLUDE} -c $<

PROG = alm

CXXSRC= $(wildcard *.cpp)

OBJS= ${CXXSRC:.cpp=.o}

default: alm

all: ${PROG}

alm: ${OBJS}
    ${CXXL} ${LDFLAGS} -o $@ ${OBJS} ${LIBS}

clean:
    rm -f ${OBJS}

.PHONY: clean

depend:
    gcc -MM *.cpp > .depend

-include .depend
make
#生产alm
cd ..
mkdir bin
cp ./alm/alm ./bin/alm

编译anphon

进入anphon文件夹

cp Makefile.linux Makefile

修改Makefile

.SUFFIXES: .h .cpp
#-----------------------------------------------
# Makefile for the program 'ANPHON'.
# Please modify the variables properly.
# We recommend to use Intel c++ compiler.
#-----------------------------------------------

MPICXX = mpiicpc
CXXFLAGS = -O3 -xHOST -qopenmp -D_FE_BUBBLE -std=c++11
INCLUDE = -I../include -I/usr/local/include -I/opt/intel/compilers_and_libraries_2019.4.243/linux/mkl/include -I/usr/local/fftw/include

LINKER = ${MPICXX}
LDFLAGS = -mkl -L/usr/local/lib -lsymspg

LAPACK = 
LIBS = ${LAPACK}

#----------------------------------------------
# General rules
#----------------------------------------------

.cpp.o:
    ${MPICXX} ${CXXFLAGS} ${INCLUDE} -c $<

PROG = anphon

CXXSRC = $(wildcard *.cpp)

OBJS= ${CXXSRC:.cpp=.o}

default: anphon

all: ${PROG}

anphon: ${OBJS}
    ${LINKER} ${LDFLAGS} -o $@ ${OBJS} ${LIBS}

clean:
    rm -f ${OBJS}

.PHONY: clean

depend:
    gcc -MM *.cpp > .depend

-include .depend
make
#生产alm
cd ..
cp ./anphon/anphon ./bin/alm

编译tools

cd tools

makefile如下

.SUFFIXES: .h .cpp
#-----------------------------------------------
# Makefile for 'tools' directory
# Please modify the variables properly.
# We recommend to use Intel c++ compiler.
#-----------------------------------------------

#Intel compiler
#CXX = icpc

# OSX (gcc)
CXX = g++

# OSX (clang)
#CXX = g++

CXXFLAGS = -O2 -std=c++11

# Add the directory containing boost header files here
INCLUDE = -I../include -I$(HOME)/include

#----------------------------------------------
# General rules
#----------------------------------------------

.cpp.o:
    ${CXX} ${CXXFLAGS} ${INCLUDE} -c $<

PROG = analyze_phonons qe2alm dfc2

CXXSRC = analyze_phonons.cpp qe2alm.cpp dfc2.cpp

OBJS= ${CXXSRC:.cpp=.o}

default: all

all: ${PROG}

analyze_phonons: analyze_phonons.o
    ${CXX} ${CXXFLAGS} -o $@ $<

qe2alm: qe2alm.o
    ${CXX} ${CXXFLAGS} -o $@ $<

dfc2: dfc2.o
    ${CXX} ${CXXFLAGS} -o $@ $<

clean:
    rm -f ${OBJS}

.PHONY: clean

depend:
    gcc -MM *.cpp > .depend

-include .depend
make

配置环境变量

export