查看“Quantum espresso 的安装”的源代码

=== 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

==== libxc的安装 ====
建议安装4.3.4版
  ./configure --prefix=/home/path/libxc CC=mpicc EC=mpifort --enable-shared
  make
  make check
  make install

==== 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, 可尝试加"-j"加快速度，如发生错误，删除"-j"
# 注意测试qe的运行效率



参考文章

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