Quantum espresso 的安装

Quantum espresso 的安装方法

包括libXC，epw，w90组件，支持the Tran-Blaha modified Becke Johnson potential (TB-mBJ) 方法

如有安装问题可联系 qinrukeji@163.com , 提供安装服务。

GCC的安装

下载gcc-9.3.0，解压

将依赖项 gmp isl mpc mpfr放在gcc主目录

gcc主目录执行

 ./contrib/download_prerequisites ! 判断依赖包是否正确。

 mkdir build && cd build
 ../configure --prefix=/usr/lib/gcc/x86_64-redhat-linux/9.3.0/ --enable-checking=release --enable-languages=c,c++,fortran --disable-multilib
 make && sudo make install

在.bashrc添加环境变量，激活gcc

  PATH=/usr/lib/gcc/x86_64-redhat-linux/9.3.0/bin:$PATH
  LD_LIBRARY_PATH=/usr/lib/gcc/x86_64-redhat-linux/9.3.0/lib64:$LD_LIBRARY_PATH

查看gcc版本

  which gcc
  gcc -v

MKL的安装

 sudo yum-config-manager --add-repo https://yum.repos.intel.com/mkl/setup/intel-mkl.repo
 sudo yum install -y intel-mkl

.bashrc环境变量

 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin

OPENMPI的安装

 ./configure --prefix=/home/lei/openmpi
 make all install
 export PATH=$PATH:/home/lei/openmpi/bin
 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/flyingd/soft/openmpi/lib

QE的安装

 ./configure --with-libxc=yes --with-libxc-prefix=/home/libxc434 --with-libxc-include=/home/libxc434/include --prefix=/home/QE68  --enable-openmp 
 make all
 make epw
 make w90
 make install
 export PATH=$PATH:/home/flyingd/soft/QE/qe-6.5/bin

注意事项

GCC安装时间很长，需要2-3小时

参考文章

https://blog.csdn.net/weixin_45973682/article/details/108122063