# Load intelIntel compilers and mpi modules
cd CONQUEST-release/src/system
# EditUse one of example system-specific makefiles such as system.kathleen.make and edit it for XC lib and include paths, and FFT & blas libraries.
cp system.kathleen.make system.make
# Add correct flag (-qopenmp for Intel) for OpenMP to compile and link arguments
# Set MULT_KERN to ompGemm
cd ..
make

#!/bin/bash
BASE=$PWD
source /opt/intel/compiler/2023.2.1/env/vars.sh

rm -rf libxc-6.2.2
tar xfp libxc-6.2.2.tar.gz
cd libxc-6.2.2

MPI=impi-2021.10.0
MPI=hpcx-2.18

if [[ "$MPI" =~ ^impi ]]; then
        source /opt/intel/mpi/2021.10.0/env/vars.sh
        export MPIFC=mpiifort
        export CC=mpiicc
        export FC=$MPIFC
elif [[ "$MPI" =~ ^hpcx ]]; then
        module use <path>$MPI/modulefiles
        module load hpcx
        export OMPI_CC=icc
        export OMPI_CXX=icpc
        export OMPI_FC=ifort
        export OMPI_F90=ifort
        export MPIFC=mpif90
        export CC=mpicc
        export FC=mpif90
fi

rm -rf $BASE/libxc-6.2.2-$MPI
./configure --prefix=$BASE/libxc-6.2.2-$MPI

make -j 16 install

# This is #a Setsystem.make compilers
FC=$(MPIFC)
F77=$(FC)

# Linking flags
LINKFLAGS= -L/usr/local/lib
ARFLAGS=

# Compilation flags
# NB for gcc10 you need to add -fallow-argument-mismatch
COMPFLAGS= -O3 $(XC_COMPFLAGS)
COMPFLAGS_F77= $(COMPFLAGS)

# Set BLAS and LAPACK libraries
# MacOS X
# BLAS= -lvecLibFort
# Intel MKL use the Intel tool
# Generic
# BLAS= -llapack -lblas

# Full library call; remove scalapack if using dummy diag module
LIBS= -qmkl=sequential -lmkl_scalapack_lp64 -lmkl_blacs_$(WHICHMPI)_lp64 $(XC_LIB)
# LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS)

# LibXC compatibility (LibXC below) or Conquest XC library

# Conquest XC library
#XC_LIBRARY = CQ
#XC_LIB =
#XC_COMPFLAGS =

file for the UCL Kathleen machine. See
# https://www.rc.ucl.ac.uk/docs/Clusters/Kathleen/ for details

# Set compilers
FC=$(MPIFC)

# OpenMP flags
# Set this to "OMPFLAGS= " if compiling without openmp
# Set this to "OMPFLAGS= -qopenmp" if compiling with openmp
OMPFLAGS= -qopenmp
# Set this to "OMP_DUMMY = DUMMY" if compiling without openmp
# Set this to "OMP_DUMMY = " if compiling with openmp
OMP_DUMMY =

# Set BLAS and LAPACK libraries
# MacOS X
# BLAS= -lvecLibFort
# Intel MKL use the Intel tool
# Generic
#BLAS= -llapack -lblas

# LibXC compatibility
# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface)
# XC_LIBRARY = LibXC_v4
XC_DIR = <path>/libxc-6.2.2-$(MPI)
XC_LIBRARY = LibXC_v5
XC_LIB = -L$(XC_DIR)/lib -lxcf90 -lxc
XC_COMPFLAGS = -I$(XC_DIR)/include

# Set FFT library
FFT_LIB=-lfftw3lmkl_rt
FFT_OBJ=fft_fftw3.o

# Full library call; remove scalapack if using dummy diag module
# If using OpenMPI, use -lscalapack-openmpi instead.
LIBS= -qmkl=sequential -lmkl_scalapack_lp64 -lmkl_blacs_$(WHICHMPI)_lp64 -liomp5 $(XC_LIB)

# Compilation flags
# NB for gcc10 you need to add -fallow-argument-mismatch
COMPFLAGS= -xHOST -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS)

# Linking flags

# Matrix multiplication kernel type
MULT_KERN = defaultompGemm
# Use dummy DiagModule or not
DIAG_DUMMY =

#!/bin/bash
BASE=$PWD
source /opt/intel/compiler/2023.2.1/env/vars.sh

export MPI=impi-2021.10.0
MPI=hpcx-2.18
if [[ "$MPI" =~ ^impi ]]; then
        source /opt/intel/mpi/2021.10.0/env/vars.sh
        export MPIFC=mpiifort
        export CC=mpiicc
        export FC=$MPIFC
        export WHICHMPI=intelmpi
elif [[ "$MPI" =~ ^hpcx ]]; then
        module use <path>/$MPI/modulefiles
        module load hpcx
        export OMPI_CC=icc
        export OMPI_CXX=icpc
        export OMPI_FC=ifort
        export OMPI_F90=ifort         export MPIFC=mpif90
        export CCWHICHMPI=mpiccopenmpi
fi
cd src
make clean
make   export FC=mpif90
        export WHICHMPI=openmpi
fi
cd src
export MPI
make clean
make

cd $BASE/bin
mv Conquest Conquest-$MPI-j 16