Install libxc

source /public4/soft/modules/module.sh
module load intel/17.0.5-cjj-public4-public4

./configure --prefix=/public4/home/sc56152/software/libxc-5.1.6 CC="icc -std=c11 -pedantic-errors" FC=ifort
make -j 8
make install

AMD cpus
./configure --prefix=/share/opt/apps/libxc/6.1.0/2017 CC="icc -std=c11 -pedantic-errors" FC="ifort" FCFLAGS="-O2 -march=core-avx2 -openmp -I${MKLROOT}/include/intel64/lp64 -I${MKLROOT}/include -L${MKLROOT}/lib/intel64"

Install hdf5

./configure --prefix=/public4/home/sc56152/software/hdf5-1.12.0 CC=mpiicc FC=mpiifort --enable-parallel --enable-fortran
make
make install

Install QE-7.1

export MKLROOT=/share/opt/intel/2017/up7/compilers_and_libraries_2017.7.259/linux/mkl
export HDF5_LIBS='-L/share/opt/apps/hdf/1.14.0/2017/lib -lhdf5 -lhdf5_fortran'


./configure --prefix=/share/opt/apps/qe/7.1/2017 MPIF90=mpiifort MPICC=mpiicc FC=ifort CC=icc F77=ifort FCFLAGS="-O2 -march=core-avx2" --enable-parallel BLAS_LIBS="-L$MKLROOT/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core" SCALAPACK_LIBS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" LAPACK_LIBS="-L$MKLROOT/lib/intel64 -lmkl_lapack95_lp64" --with-libxc=yes --with-libxc-prefix="/share/opt/apps/libxc/6.1.0/2017" --with-hdf5-libs="/share/opt/apps/hdf/1.14.0/2017/lib" --with-hdf5-include="/share/opt/apps/hdf/1.14.0/2017/include"


vi make.inc
-D__FFTW3 -D__DFTI -D__HDF5
CPPFLAGS       = -P -traditional -Uvector -march=core-avx2 $(DFLAGS) $(IFLAGS)
CFLAGS         = -O3 -march=core-avx2 $(DFLAGS) $(IFLAGS) $(CUDA_CFLAGS)
FFLAGS         = -O2 -assume byterecl -g -traceback -qopenmp -march=core-avx2

IFLAGS         = -I. -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude  -I/share/opt/apps/libxc/6.1.0/2017/include -I/share/opt/apps/hdf/1.14.0/2017/include -I/share/opt/intel/2017/up7/compilers_and_libraries_2017.7.259/linux/mkl/include -I/share/opt/intel/2017/up7/compilers_and_libraries_2017.7.259/linux/mkl/include/fftw

FFT_LIBS       =/share/opt/intel/2017/up7/compilers_and_libraries_2017.7.259/linux/mkl/interfaces/fftw3xf/libfftw3xf_intel.a

HDF5_LIBS = -L/share/opt/apps/hdf/1.14.0/2017/lib -lhdf5 -lhdf5_fortran

make pw ph hp pp tddfpt xspectra couple epw ld1 w90

Install QE-6.8.0

source /public4/soft/modules/module.sh
module load intel/17.0.5-cjj-public4-public4
export MKLROOT=/public4/soft/intel/2017/compilers_and_libraries_2017.5.239/linux/mkl

./configure --prefix=/public4/home/sc56152/software/qe/6.8.0 MPIF90=mpiifort MPICC=mpiicc FC=ifort CC=icc F77=ifort --enable-parallel BLAS_LIBS="-L$MKLROOT/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core" 
SCALAPACK_LIBS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" 
LAPACK_LIBS="-L$MKLROOT/lib/intel64 -lmkl_lapack95_lp64" --with-hdf5="/public4/home/sc56152/software/hdf5-1.12.0" 
--with-libxc=yes --with-libxc-prefix="/public4/home/sc56152/software/libxc/5.1.6" 
LIBDIRS=/public4/home/sc56152/software/fftw/fftw-3.3.9/lib

vi make.inc
添加-D__DFTI for DFTI (Intel MKL library)
添加-D__FFTW for internal fftw
or 添加-D__FFTW3 for FFTW3 (external)
IFLAGS添加-I/public4/home/sc56152/software/fftw/fftw-3.3.9/include
make all -j 8
FFT_LIBS=/public/software/compiler/intel/intel-compiler-2017.5.239/mkl/interfaces/fftw3xf/libfftw3xf_intel.a


make -j8 
make yambo

wget http://www.fftw.org/fftw-3.3.8.tar.gz
tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
编译双精度版本
./configure --prefix=/public/home/users/shu001/software/fftw-3.3.8 CC=icc F77=ifort MPICC=mpiicc --enable-shared --enable-static --enable-mpi --enable-threads --enable-avx --enable-avx2 --enable-openmp
make -j 8 
make install
编译单精度版本
./configure --prefix=/public/home/users/shu001/software/fftw-3.3.8 CC=icc F77=ifort MPICC=mpiicc --enable-float --enable-sse --enable-shared --enable-static --enable-mpi --enable-threads --enable-avx --enable-avx2 --enable-openmp
make -j 8 
make install