# -*- Makefile -*- for coupling LAMMPS to PWscf for QM/MM molecular dynamics
# adapted for the case of compiling LAMMPS with CMake. This assumes that
# LAMMPS was configured to build a shared library and installed with "make install"
# as it used the PKG config configuration file. You may need to extend
# the PKG_CONFIG_PATH environment variable to have pkgconf find the liblammps.pc file.
# This is set up for using GNU Fortran and OpenMPI to compile both LAMMPS and QE

# this file will be copied to Makefile.lammps
EXTRAMAKE = Makefile.lammps.empty

# top level directory of Quantum ESPRESSO 6.3 or later (tested up to QE 6.5)
QETOPDIR=$(HOME)/compile/espresso

# import compiler settings from Quantum ESPRESSO
sinclude $(QETOPDIR)/make.inc

# FLAGS for compiling and linking the pwqmmm.x executable
MPICXX=mpicxx
MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\
	-I../../src -I$(QETOPDIR)/COUPLE/include

# location of required libraries
# part 1: hi-level libraries for building pw.x
PWOBJS = \
$(QETOPDIR)/COUPLE/src/libqecouple.a \
$(QETOPDIR)/PW/src/libpw.a \
$(QETOPDIR)/Modules/libqemod.a
# part 2: lo-level libraries for all of Q-E
LIBOBJS = \
$(QETOPDIR)/FFTXlib/libqefft.a \
$(QETOPDIR)/dft-d3/libdftd3qe.a  \
$(QETOPDIR)/KS_Solvers/PPCG/libppcg.a  \
$(QETOPDIR)/KS_Solvers/CG/libcg.a  \
$(QETOPDIR)/KS_Solvers/Davidson/libdavid.a  \
$(QETOPDIR)/UtilXlib/libutil.a   \
$(QETOPDIR)/LAXlib/libqela.a   \
$(QETOPDIR)/clib/clib.a   \
$(QETOPDIR)/iotk/src/libiotk.a

# add support for fortran runtimes for compiler and MPI library
# those are automatically included when linking QE executables,
# since they use mpifort/mpif90 to link, but we are using the
# C++ MPI compiler wrapper instead, so those need to be added
# as a dependency for QE objects and libraries
QELIBS +=  -lgfortran -lmpi_mpifh

# part 3: add-on libraries and main library for LAMMPS
sinclude ../../src/Makefile.package
LAMMPSFLAGS = $(shell pkgconf liblammps --cflags)
LAMMPSLIB   = $(shell pkgconf liblammps --libs)

# part 4: local QM/MM library and progams
SRC=pwqmmm.c libqmmm.c
OBJ=$(SRC:%.c=%.o)


default: libqmmm.a

all : tldeps libqmmm.a pwqmmm.x

pwqmmm.x : pwqmmm.o $(PWOBJS) $(LIBOBJS)
	$(MPICXX) $(LDFLAGS) -o $@ $^ $(LAMMPSLIB) $(QELIBS) $(LIBS) 

libqmmm.a: libqmmm.o
	$(AR) $(ARFLAGS) $@ $^
	@cp $(EXTRAMAKE) Makefile.lammps

%.o: %.c
	$(MPICXX) -c $(LAMMPSFLAGS) $(MPICXXFLAGS) $< -o $@

tldeps:
	( cd $(QETOPDIR) ; $(MAKE) $(MFLAGS) couple || exit 1)
	$(MAKE) -C ../../src $(MFLAGS) $(LAMMPSCFG)
	$(MAKE) -C ../../src $(MFLAGS) mode=lib $(LAMMPSCFG)

clean :
	-rm -f *.x *.o *.a *~ *.F90 *.d *.mod *.i *.L

# explicit dependencies

pwqmmm.o: pwqmmm.c libqmmm.h
libqmmm.o: libqmmm.c libqmmm.h