Linux-x86-64-gfortran-shared.psmp

# Tested with: GFortran 8.3.0, MPICH 3.3, ScaLAPACK 6819b24, OpenBLAS 0.3.15,
#              FFTW 3.3.9, LIBINT 2.6.0, LIBXC 5.1.5, LIBXSMM 1.16.1, ELPA 2021.05.001
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2021)

CC          = mpicc
FC          = mpif90
LD          = mpif90
AR          = ar -r

ELPA_VER    = 2021.05.001
ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)/lib

FFTW_INC    = $(GNU_PATH)/fftw/3.3.9/include
FFTW_LIB    = $(GNU_PATH)/fftw/3.3.9/lib

LIBINT_INC  = $(GNU_PATH)/libint/2.6.0-lmax-6/include
LIBINT_LIB  = $(GNU_PATH)/libint/2.6.0-lmax-6/lib

LIBXC_INC   = $(GNU_PATH)/libxc/5.1.5/include
LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.5/lib

LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib

CFLAGS      = -O2 -fPIC -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=native -mtune=native

DFLAGS      = -D__ELPA
DFLAGS     += -D__FFTW3
DFLAGS     += -D__LIBINT
DFLAGS     += -D__LIBXC
DFLAGS     += -D__LIBXSMM
DFLAGS     += -D__MPI_VERSION=3
DFLAGS     += -D__parallel
DFLAGS     += -D__SCALAPACK

FCFLAGS     = $(CFLAGS) $(DFLAGS)
FCFLAGS    += -fbacktrace
FCFLAGS    += -ffree-form
FCFLAGS    += -ffree-line-length-none
FCFLAGS    += -fno-omit-frame-pointer
FCFLAGS    += -std=f2008
FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
FCFLAGS    += -I$(FFTW_INC)
FCFLAGS    += -I$(LIBINT_INC)
FCFLAGS    += -I$(LIBXC_INC)
FCFLAGS    += -I$(LIBXSMM_INC)

LD_SHARED   = $(FC) -shared
LDFLAGS     = $(FCFLAGS)

LIBS        = -L$(ELPA_LIB) -lelpa_openmp
LIBS       += -L$(LIBXC_LIB) -lxcf03  -lxc
LIBS       += -L$(LIBINT_LIB) -lint2
LIBS       += -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
LIBS       += -L$(FFTW_LIB) -lfftw3_omp -lfftw3
LIBS       += -L$(MPI_LIBRARY_PATH) -lscalapack
LIBS       += -L$(GNU_PATH)/OpenBLAS/0.3.15/lib -lopenblas