Quantum Espresso软件安装

环境介绍

用的openmpi 5.0.0以及intel oneapi

下载安装包

wget https://www.quantum-espresso.org/rdm-download/488/v7-3/39ccc6138d9585bc1f9d190c9c5fedde/qe-7.3-ReleasePack.tar.gz

编译

tar zxvf qe-7.3-ReleasePack.tar.gz
cd qe-7.3
cd external
#git clone https://github.com/anharmonic/d3q.git
git clone https://github.com/pietrodelugas/fox.git
git clone https://github.com/Reference-LAPACK/lapack.git
git clone https://github.com/libmbd/libmbd.git
git clone https://github.com/QMCPACK/pw2qmcpack.git
#git clone https://github.com/dceresoli/qe-gipaw.git
git clone https://github.com/wannier-developers/wannier90.git
mkdir build
cd build
cmake -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DQE_ENABLE_MPI=on -DQE_ENABLE_OPENMP=on -DCMAKE_INSTALL_PREFIX=${qe_install_path} ..
make -j 8
make install

测试

ls ${qe_install_path} | grep pw.x