# -*- Makefile -*- for coupling LAMMPS to PWscf for QM/MM molecular dynamics

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

# top level directory of Quantum ESPRESSO 6.4 or later
QETOPDIR=$(HOME)/compile/espresso

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

# FLAGS for c++ with IntelMPI when QE was compiled with Intel Fortran

MPICXX=mpiicpc
MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -DFC_ABORT_ARG -O2 -Wall -g -fPIC -I${INTEL_HOME}/include -I${INTELMPI_HOME}/include64 \
        -I../../src -I$(QETOPDIR)/COUPLE/include   -I$(QETOPDIR)/LAXlib -I$(QETOPDIR)/UtilXlib -I$(QETOPDIR)/FoX/finclude -tbb

MPILIBS=-qopenmp  -L${INTELMPI_HOME}/lib64  -lz  -lifcore -lifport -L$(I_MPI_ROOT)/lib64 -lmpi -lmpifort


# 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
# foxlibs

LIBS += -L${QETOPDIR}/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys  -mkl  -ltbbmalloc
# part 3: add-on libraries and main library for LAMMPS
sinclude ../../src/Makefile.package
LAMMPSCFG =intel_cpu
LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a

# 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 $(OBJ) $(PWOBJS) $(LIBOBJS) $(LAMMPSLIB)
	$(MPICXX) $(LDFLAGS) -o $@ $^ $(PKG_PATH) $(PKG_LIB) $(MPILIBS) $(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