[INSTALL] QE (Quantum Espresso) 7.2 (CPU)

 

Compiler : 

Intel oneAPI

 

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz
$ tar -xvzf q-e-qe-7.2.tar.gz 
$ cd q-e-qe-7.2

$ ./configure --prefix=[path_to_install_qe] \
CC=mpiicc F90=mpiifort FC=mpiifort MPIF90=mpiifort \
CFLAGS="-O3 -fPIC -xHost " FFLAGS="-O3 -fPIC -xHost"

 

# libxc 추가 시 

--with-libxc=yes \
--with-libxc-prefix=[libxc_dir] \
--with-libxc-include=[libxc_dir]/include \

 

# scalapack 추가 시

--with-scalapack=intel 

$ make all
$ make install