查看“Quantum espresso 的安装”的源代码

=== Quantum espresso 的安装方法 ===

Quantum espresso 的安装是相对比较简单的，centos系统可直接yum安装，然而安装的是旧版本，并且不支持libxc等。如果需要编译libxc，或者其它自定义选项有各种坑，此安装方法是在坑已踩遍的基础上总结的最佳安装方法和易成功的方法。建议采用新版本。本教程安装的是qe6.8

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 <style = " color:red; ">'''17153898006(微信同号)''' </style>  , 提供安装服务和计算服务。

==== GCC的安装 ====

下载gcc-9.3.0，解压

将依赖包 gmp isl mpc mpfr放在gcc主目录,无需解压安装.

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/centos/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:$PATH
   LD_LIBRARY_PATH=/usr/lib/gcc/centos/9.3.0/lib64:$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 ====
尝试新版本的安装，若不可使用，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''' 
  !建议删除--ennable-openmp，支持openmp并行在部分环境中会出现运行效率低的问题。
  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

=== Quantum espresso 的intel编译方法 ===

==== 设置intel编译环境 ====

   source /opt/intel/compilers_and_libraries_2020.4.304/linux/bin/compilervars.sh intel64
   source /opt/intel/compilers_and_libraries_2019.1.144/linux/mpi/intel64/bin/mpivars.sh intel64
   source /opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/bin/mklvars.sh intel64
   export LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64:$LD_LIBRARY_PATH

==== 编译libxc ====
    ./configure --prefix=/home/sob/libxc-4.3.4 FC=ifort CC=icc
    make -j && make install

==== 编译quantum espresso ====
    ./install/configure --prefix=/home/sob/QE67 MPIF90=mpiifort CC=icc F77=ifort --with-scalapack=intel --with-libxc=yes --with-libxc-prefix=/home/sob/libxc-4.3.4 --with-libxc-include=/home/sob/libxc-4.3.4/include

    make all -j

==== 注意事项 ====
建议采用QE6.7版本