Configuration for quantum espresso

myconfig.sh

#!/bin/bash

THISDIR=$(pwd)

if [ -z "$1" ]; then
    mode='s' #serial
else
    mode='p' #parallel
fi

if [ $mode = "s" ]; then
    echo "Running serial mode"
    export FC=ifort
    export CC=icc
    export DFLAGS="-D__WANLIB -D__INTEL -D__FFTW3 -D_Float128=__float128"
else
    echo "Running parallel mode"
    export FC=mpiifort
    export MPIF90=$FC
    export CC=mpiicc
    export DFLAGS="-D__WANLIB -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK -D__OPENMP -D_Float128=__float128"
fi
export F90=ifort
export F77=ifort
export FCFLAGS="-O3 -xAVX -fno-alias -ansi-alias -g -mkl -I$MKLROOT/include/fftw"
export FFLAGS=$FCFLAGS
export CPP="icc -E"
export CFLAGS=$FCFLAGS
export AR=xiar
export BLAS_LIBS=""
export LAPACK_LIBS="-lmkl_intel_lp64"
export FFT_LIBS="-L$MKLROOT/lib/intel64_lin"

if [ $mode = "s" ]; then
    ./configure 
else
    ./configure --save --enable-openmp --enable-parallel --with-scalapack=intel
fi

#Add wannier90 support to make.inc
#for this to work, after running this config, before anthing else:
#:> make w90
#:> cd W90
#:> make lib
sed -i -e "/^LIBOBJS/a WANLIB = -L$THISDIR/W90 -lwannier" make.inc
l1=$(grep "LIBS           =" make.inc)
l2="$l1 \$(WANLIB)"
sed -i -e "s/$l1/$l2/g" make.inc
#make -j3 w90
#cd W90
#make -j3 lib