#################################################################
#
# Makefile for UKRmol-in codes
#
# Possible invocations:
#
# make [with optional arguments, including the names of  
#       individual programs to be compiled]
# (some of these options can be: all, to compile all programs in
#                                diatomic and polyatomic suites.
#                                allpoly, to compile all programs
#                                in polyatomic suite
#                                alldiat, to compile all programs
#                                in diatomic suite)
#
# make tools
# (builds the utility programs whose source is in ./source/tools/)
#
# make clean
# (removes .o and .mod files)
#
# make cleanall
# (removes .o, .mod and executables)
#
# This Makefile DOES NOT NEED to be edited for use on different 
# machines and/or with different compilers, etc.
# Default definitions of system-specific variables (the compiler, 
# compiler flags, linear algebra libraries) can be found below.
# These settings can be overridden via command-line arguments to 
# "make", or by setting the relevant variables appropriately in a 
# file "make.inc" (copy, paste and edit the lines below that you 
# want to change)
#
#
# MAL 17/06/2011: If the 'arpack' library (which is in the public
# domain) is linked to optimized 'lapack' and 'blas' libraries
# at 'arpack' compilation time, 'scatci' will run more efficiently.
#
# For example, a suggestion for flags for the linking of 'arpack' 
# to Intel's 'mkl' library is as follows:
# -O3 -static-intel -parallel -par-threshold0 -mkl=parallel.
#
# It should be noted that this version of scatci will work only
# with a 32-bit integer version of arpack. If users are interested
# in using a 64-bit integer compiled version of arpack, the code
# can be easily adapted, but resulting executables may run more
# slowly.
# 
# If the versions of Intel compiler or mkl library does not support the
# -mkl=parallel or -mkl=sequential flag, follow the form of linking
# found in the make.inc.ou file.
#################################################################

#################################################################
# Default settings for the system-dependent variables
# COMP2, LINK2 and LIB2 are used for the compilation of scatci
COMP=ifort -w -mkl=sequential -i8 -qopenmp
COMP2 = ifort -i8
COMP3=ifort -fpe0 -i8
LINK=ifort -static -mkl=sequential -i8
LINK2 = ifort -O3 -static-intel -parallel -par-threshold0 -mkl=parallel -qopenmp -i8
LINK3 = ifort
OPT=-O3 -i8
NOOPT=-O0 -i8
OPT3=-O3 -static-intel -parallel -par-threshold0 -mkl=parallel -qopenmp -i8
OPT4=-O3 -static-intel -mkl=parallel -i8
OPT64I=-i8
# The following libraries should be included: 
# Lapack and blas here:
LIB=-mkl=sequential
LIB2=-mkl=parallel
# Arpack here (compiled with sequential mkl):
LIBAR= ~./Desktop/UKRMOL-IN/lib -larpack 
#################################################################

# The following include line must come after the system-specific defaults are set
# The leading "-" means that make will continue if the named file cannot be found
# (i.e. we wish to keep all the default settings)

-include make.inc

BINDIR = ./bin
SHELL = /bin/sh

POLYTARGS = swscf swtrmo sword swedmos swmol3 swfjk gausprop gaustail numcbas gtobas gausdelta cdenprop cdenprop_target
DIATARGS = ints scf mos trans numbas 
COMMONTARGS = congen psn scatci denprop cdenprop cdenprop_target

TOOLTARGS = mpoutrd radden

# VPATH supplies a list of directories that will be searched if a prerequisite is not present in the current 
# working directory.  It works with the pattern rules.
VPATH = source/global:source/utilities:source/interfaces:source/bas:source/ci-diag:source/den:source/gaus:source/poly-scf:source/ints-orbs:source/diatomic:source/gausdelta:source/cdenprop

.SUFFIXES:
.SUFFIXES: .f .f90 .o

all: $(POLYTARGS) $(DIATARGS) $(COMMONTARGS) tools
#$(TOOLTARGS)
allpoly: $(POLYTARGS) $(COMMONTARGS) 
alldiat: $(DIATARGS) $(COMMONTARGS) 

#.PHONY : all clean cleanall
.PHONY: tools

clean: 
	rm -f *.o *.mod 
	- cd source/tools/mpoutrd/ && rm -f *.o *.mod
	- cd source/tools/radden/ && rm -f *.o *.mod

cleanall: 
	rm -f *.o *.mod 
	- cd source/tools/mpoutrd/ && rm -f *.o *.mod
	- cd source/tools/radden/ && rm -f *.o *.mod
	- cd ./bin && rm -f $(POLYTARGS) $(DIATARGS) $(COMMONTARGS)
	- cd ./bin && rm -f $(TOOLTARGS)

# export these variables to the sub-make process in the source/tools/ subdirectories
export COMP OPT OPT64I
tools:
	cd source/tools/mpoutrd && $(MAKE)
	mkdir -p $(BINDIR)
	mv -f source/tools/mpoutrd/mpoutrd $(BINDIR)
	cd source/tools/radden && $(MAKE)
	mkdir -p $(BINDIR)
	mv -f source/tools/radden/radden $(BINDIR)

%.o : %.f
	$(COMP) $(OPT) -c $<
# Make the local bin directory (note the -p option means that nothing is done if the dir already exists)
# in case it has accidentally been removed (etc.)
	mkdir -p $(BINDIR)

%.o : %.f90
	$(COMP) $(OPT) -c $<
# Make the local bin directory (note the -p option means that nothing is done if the dir already exists)
# in case it has accidentally been removed (etc.)
	mkdir -p $(BINDIR)

# special rule for swscf.f as optimisation breaks it
swscf.o: swscf.f 
	$(COMP) $(NOOPT) -c $^
swscf: swscf.o swscf_intPacking.o
	$(LINK) $^ $(LIB) -o $@
	mv -f swscf  $(BINDIR)

swtrmo: swtrmo.o global_data.o sw_shared.o global_utils.o integer_packing.o maths_interface.o swmol3_data.o
	$(LINK) $^ $(LIB) -o $@
	mv -f swtrmo  $(BINDIR)

sword: sword.o integer_packing.o global_data.o global_utils.o swmol3_data.o
	$(LINK) $^ -o $@
	mv -f sword  $(BINDIR)	

swedmos: swedmos.o global_data.o sw_shared.o global_utils.o maths_interface.o swmol3_data.o
	$(LINK) $^ $(LIB) -o $@
	mv -f swedmos  $(BINDIR)

congen: congen.o global_utils.o global_data.o swmol3_data.o
	$(LINK) $^ -o $@
	mv -f congen  $(BINDIR)

swmol3: swmol3.o swmol3_data.o global_data.o maths_interface.o global_utils.o integer_packing.o
	$(LINK) $^ $(LIB) -o $@
	mv -f swmol3  $(BINDIR)

swfjk: swfjk.o global_data.o global_utils.o integer_packing.o swmol3_data.o
	$(LINK) $^ -o $@
	mv -f swfjk  $(BINDIR)

gausprop: gausprop.o gaus_shared.o global_utils.o global_data.o sw_shared.o swmol3_data.o maths_interface.o
	$(LINK) $^ $(LIB) -o $@
	mv -f gausprop  $(BINDIR)

gaustail: gaustail.o global_utils.o maths_interface.o gaus_shared.o global_data.o integer_packing.o swmol3_data.o
	$(LINK) $^ $(LIB) -o $@
	mv -f gaustail  $(BINDIR)

psn: psn.o maths_interface.o global_utils.o global_data.o swmol3_data.o
	$(LINK) $^ $(LIB) -o $@
	mv -f psn  $(BINDIR)

m_2_matrix_sparse.o: m_2_matrix_sparse.f90 precisn.o
	$(COMP3) $(OPT3) -c $<

m_3_arpack_diagonalizers.o: m_3_arpack_diagonalizers.f90 precisn.o m_2_matrix_sparse.o
	$(COMP3) $(OPT3) -c $<

m_4_mkarp.o: m_4_mkarp.f90 precisn.o m_2_matrix_sparse.o m_3_arpack_diagonalizers.o
	$(COMP3) $(OPT3) -c $<

scatci_build.o: scatci_build.f precisn.o scatci_routines.o scatci_diag.o davidson.o
	$(COMP3) $(OPT4) -c $< 

scatci_diag.o: scatci_diag.f precisn.o scatci_routines.o
	$(COMP3) $(OPT4) -c $<

scatci_routines.o: scatci_routines.f scatci_data.o m_2_matrix_sparse.o m_3_arpack_diagonalizers.o m_4_mkarp.o precisn.o global_data.o global_utils.o integer_packing.o maths_interface.o swmol3_data.o
	$(COMP3) $(OPT4) -c $<

scatci: scatci_build.o scatci_routines.o scatci_data.o scatci_diag.o davidson.o m_2_matrix_sparse.o m_3_arpack_diagonalizers.o m_4_mkarp.o precisn.o global_data.o global_utils.o integer_packing.o maths_interface.o swmol3_data.o
	$(LINK2) $^ $(LIB2) $(LIBAR) -o $@	
	mv -f scatci  $(BINDIR)

denprop: denprop.o global_data.o integer_packing.o global_utils.o swmol3_data.o
	$(LINK) $^ $(LIB) -o $@
	mv -f denprop  $(BINDIR)

cdenprop: cdenprop.o class_namelists.o class_COOSparseMatrix_real.o class_COOSparseMatrix_integer.o cdenprop_defs.o class_molecular_properties_data.o cdenprop_io.o cdenprop_aux.o cdenprop_procs.o
	$(LINK) $^ -o $@
	mv -f cdenprop $(BINDIR)

cdenprop_target: cdenprop_target.o cdenprop_procs.o cdenprop_io.o cdenprop_defs.o cdenprop_aux.o class_COOSparseMatrix_real.o class_COOSparseMatrix_integer.o class_namelists.o class_molecular_properties_data.o
	$(LINK) $^ -o $@
	mv -f cdenprop_target $(BINDIR)

numcbas: numcbas.o global_utils.o global_data.o swmol3_data.o
	$(LINK) $^ -o $@
	mv -f numcbas  $(BINDIR)

gtobas: gtobas.o global_utils.o global_data.o swmol3_data.o
	$(LINK) $^ -o $@
	mv -f gtobas $(BINDIR)

ints: ints.o
	$(LINK) $^ -o $@
	mv -f ints $(BINDIR)

scf: scf.o
	$(LINK) $^ -o $@
	mv -f scf $(BINDIR)

trans: trans.o
	$(LINK) $^ -o $@
	mv -f trans $(BINDIR)

mos: mos.o
	$(LINK) $^ $(LIB) -o $@
	mv -f mos $(BINDIR)

numbas: numbas.o
	$(LINK) $^ -o $@
	mv -f numbas $(BINDIR)

SOURCESF =  $(filter-out ./source/gausdelta/main.f,$(wildcard ./source/gausdelta/[^~]*.f))
TMPSOURCESF = $(notdir $(SOURCESF))
OBJECTS = ${TMPSOURCESF:.f=.o}
gausdelta: $(OBJECTS)
	$(LINK) $^ -o $@
	mv -f gausdelta $(BINDIR)
# make -C source/gausdelta


swtrmo.o: precisn.o global_data.o global_utils.o sw_shared.o integer_packing.o maths_interface.o
swfjk.o: precisn.o global_data.o global_utils.o integer_packing.o
denprop.o: precisn.o global_data.o integer_packing.o global_utils.o
scatci_build.o: precisn.o global_data.o global_utils.o integer_packing.o
scatci_diag.o: precisn.o global_data.o maths_interface.o
sw_shared.o: precisn.o global_data.o
swedmos.o: precisn.o global_data.o sw_shared.o global_utils.o maths_interface.o
congen.o: precisn.o global_data.o global_utils.o
scatci_data.o: precisn.o
global_data.o: precisn.o
integer_packing.o: precisn.o
swmol3.o: precisn.o swmol3_data.o global_data.o maths_interface.o global_utils.o integer_packing.o
swmol3_data.o: global_data.o
sword.o: precisn.o global_data.o integer_packing.o global_utils.o
gaustail.o: precisn.o global_data.o global_utils.o maths_interface.o gaus_shared.o integer_packing.o
gausprop.o: precisn.o gaus_shared.o global_data.o global_utils.o sw_shared.o
gaus_shared.o: precisn.o global_data.o global_utils.o maths_interface.o
psn.o: precisn.o global_data.o maths_interface.o global_utils.o
numcbas.o : precisn.o global_data.o global_utils.o
gtobas.o : precisn.o global_data.o global_utils.o
maths_interface.o : precisn.o global_utils.o
global_utils.o : swmol3_data.o
cdenprop.o: class_namelists.o class_COOSparseMatrix_real.o class_COOSparseMatrix_integer.o cdenprop_defs.o class_molecular_properties_data.o cdenprop_io.o cdenprop_aux.o cdenprop_procs.o
cdenprop_target.o: class_namelists.o class_COOSparseMatrix_real.o class_COOSparseMatrix_integer.o cdenprop_defs.o class_molecular_properties_data.o cdenprop_io.o cdenprop_aux.o cdenprop_procs.o