#Makefile for siesta
#
.SUFFIXES: .f .F .o .a  .f90 .F90
#
#
VPATH= ./ : ../NETransport/ : ../Interface : ../smeagolpack
#
default: what siesta gen-basis
#
include arch.make
#
# Uncomment the following line for debugging support
#
#FFLAGS=$(FFLAGS_DEBUG)
#
what:
	@echo
	@echo "Compilation architecture to be used: ${SIESTA_ARCH}"
	@echo "If this is not what you want, create the right"
	@echo "arch.make file using the models in Sys"
	@echo
	@echo "Hit ^C to abort..."
	@sleep 2
#
SYSOBJ=$(SYS).o
#
# Note that machine-specific files are now in top Src directory.
#
OBJS = arw.o  atomlwf.o bands.o bessph.o cgwf.o chkdim.o chkgmx.o \
        chempot.o coceri.o conjgr.o constr.o coxmol.o cross.o \
	denmat.o detover.o dfscf.o dhscf.o diagon.o digcel.o fft3d.o \
	diagg.o diagk.o diagkp.o diag2g.o diag2k.o diagpol.o \
	diagsprl.o dipole.o dismin.o dnaefs.o dot.o dynamics.o \
	efield.o egandd.o ener3.o extrapol.o extrapolon.o \
	fermid.o fixed.o forhar.o gradient.o grdsam.o \
	hsparse.o idiag.o  initatom.o initdm.o inver.o \
	iodm.o iohs.o iolwf.o iorho.o ioxv.o ipack.o \
	kgrid.o kgridinit.o kinefsm.o ksv.o ksvinit.o \
	madelung.o matel.o meshmatrix.o memory.o meshsubs.o \
        minvec.o mulliken.o naefs.o neighb.o nlefsm.o \
	on_subs.o ordern.o outcell.o outcoor.o overfsm.o \
	paste.o pdos.o pdosg.o pdosk.o phirphi.o pixmol.o plcharge.o \
	timestamp.o propor.o pulayx.o  \
	ranger.o ran3.o recipes.o reclat.o redata.o redcel.o\
	reinit.o reord.o rhoofd.o rhoofdsp.o rhooda.o  \
	savepsi.o shaper.o timer.o \
	vmb.o vmat.o vmatsp.o volcel.o xc.o xijorb.o  \
	cellxc.o cdiag.o rdiag.o \
        cgvc.o iocg.o ioeig.o iofa.o iokp.o iomd.o repol.o typecell.o \
        ofc.o poison.o readsp.o radfft.o  \
	siesta.o io.o\
        spin_init.o coor.o transfer.o\
        broadcast_basis.o sig.o eggbox.o linpack.o 

#
FDF=libfdf.a
$(FDF): 
	(cd fdf ; $(MAKE) module)
#
# Routines using fdf calls.
#
dhscf.o initdm.o iodm.o iohs.o iolwf.o iorho.o grdsam.o : $(FDF)
recoor.o outcoor.o ioxv.o kgrid.o kgridinit.o ksv.o : $(FDF)
redata.o siesta.o diagon.o pdos.o plcharge.o: $(FDF)
coor.o cgvc.o iocg.o ioeig.o iofa.o iokp.o iomd.o repol.o ofc.o : $(FDF)
readsp.o eggbox.o reademtr.o : $(FDF)
#
atom.o basis_specs.o: $(FDF)
gen-basis.o: $(FDF)

TRANSPORTOBJ= leads_complex.o negf.o identify.o \
        diagonal_alex.o misc.o selfenergy.o gauleg.o transm.o \
        invert.o decimate_leads.o gensvd.o rank.o negfk.o negf2g.o \
        negf2k.o localdos.o gaucheb.o	
	
INTERFACEOBJ = dmbk.o emt2g.o emt2k.o emtg.o emtk.o emtrans.o \
        bulktrans.o vmattr.o vvbias.o hsleads.o hsl.o hslk.o \
	reademtr.o pasbias.o shifth.o absdiff.o

TRANSPORT=NETransport
$(TRANSPORT): $(TRANSPORTOBJ)

INTERFACE=Smeagol_Siesta
$(INTERFACE): $(INTERFACEOBJ)

# 	If you don't want to use your own LINPACK subroutines
#	you should comment the lines below
#
 
LINPACK=linpack.smeagol.a
$(LINPACK):
	(cd ../linpack; $(FC) $(TRANSPORTFLAGS) *.f; \
	 ar -rv linpack.smeagol.a *.o; \
	 mv linpack.smeagol.a $(SOURCE_DIR)/Src)

#LINPACKOBJ = dcabs1.o  zgedi.o  zgefa.o 
#dcabs1.o zgedi.o zgefa.o : $(LINPACK)	

#       If want to use SIESTA provided LINPACK subroutines
#       contained in file linpack.F you should uncomment 
#       the lines below
#
#LINPACKOBJ=linpack.o 
#LINPACK=linpack
#$(LINPACK): $(LINPACKOBJ)
#	cc linpack.o -o linpack -l blas

#	If you wish to provide your own lapack driver
#	subroutines you should uncomment the following lines
#
SMEAGOLLAPACK = lapack.smeagol.a
$(SMEAGOLLAPACK):
	(cd ../smeagolpack; $(FC) $(TRANSPORTFLAGS) -c *.f;\
	 ar -rv lapack.smeagol.a *.o; \
	 mv lapack.smeagol.a $(SOURCE_DIR)/Src)

SMEAGOLPACKOBJ = zsytf2.o zsytrf.o zsytri.o ieeeck.o ilaenv.o zgebal.o
SMEAGOLPACKOBJ = zsytf2.o zsytrf.o zsytri.o 

#SMEAGOLLAPACK = Smeagol_lapack
#$(SMEAGOLLAPACK) : $(SMEAGOLPACKOBJ) 

#       If you wish to use vendor specific lapack driver
#       subroutines you should uncomment the following lines
#
#SMEAGOLLAPACK = 
#SMEAGOLPACKOBJ=

# This is crude but will have to do for now.
# Note : precision must be the first module
#
MOD_OBJS=precision.o atom.o atmparams.o atmfuncs.o listsc.o \
         memoryinfo.o numbvect.o  parallel.o sorting.o \
	 atomlist.o ionew.o atm_types.o old_atmfuncs.o radial.o parsing.o\
         alloc.o phonon.o spher_harm.o periodic_table.o version.o \
         basis_types.o pseudopotential.o basis_specs.o sys.o basis_io.o\
         chemical.o xml.o writewave.o
COM_OBJS=$(OBJS) $(SYSOBJ)
ALL_OBJS=$(MOD_OBJS) $(COM_OBJS)
#
arw.o: ionew.o
initatom.o: basis_specs.o basis_types.o basis_io.o
atom.o: basis_types.o
basis_specs.o: pseudopotential.o basis_types.o chemical.o
basis_types.o: pseudopotential.o atmparams.o
atom.o initatom.o transfer.o plcharge.o    : old_atmfuncs.o
basis_types.o atom.o old_atmfuncs.o atmfuncs.o: atmparams.o
atomlwf.o dhscf.o dnaefs.o                 : atmfuncs.o
efield.o matel.o mulliken.o outcoor.o : atmfuncs.o
overfsm.o shaper.o                                : atmfuncs.o
atomlist.o                                        : atmfuncs.o 
kinefsm.o naefs.o nlefsm.o overfsm.o              : atmfuncs.o
siesta.o          : atmfuncs.o phonon.o ordern.o hsparse.o
redata.o          : phonon.o
dfscf.o hsparse.o : atmfuncs.o listsc.o
rhoofd.o rhoofdsp.o vmat.o vmatsp.o vmattr.o  : listsc.o
hsparse.o minvec.o : sorting.o
chempot.o         : numbvect.o
memory.o          : memoryinfo.o
dhscf.o dfscf.o forhar.o rhooda.o rhoofd.o rhoofdsp.o : meshsubs.o
vmat.o vmatsp.o vmattr.o vvbias.o: meshsubs.o
dfscf.o rhoofd.o rhoofdsp.o vmat.o vmatsp.o vmattr.o : meshmatrix.o
siesta.o: atomlist.o 
old_atmfuncs.o atomlist.o siesta.o atom.o: ionew.o
coor.o: atomlist.o
radial.o: xml.o
atm_types.o: radial.o
transfer.o: atm_types.o atmfuncs.o radial.o periodic_table.o
atmfuncs.o: atm_types.o radial.o
old_atmfuncs.o atmfuncs.o matel.o: spher_harm.o
#
diag2g.o diag2k.o diagg.o diagk.o diagkp.o diagsprl.o ionew.o: sys.o
atmfuncs.o atom.o basis_specs.o: sys.o
chkdim.o coor.o diagpol.o matel.o old_atmfuncs.o periodic_table.o: sys.o
pdos.o: xml.o atmfuncs.o atomlist.o
propor.o spher_harm.o pseudopotential.o: sys.o
redata.o dhscf.o: sys.o
#----------------------------------------------------
matel.o basis_io.o atom.o : radfft.o
#
basis_io.o: ionew.o atm_types.o atmfuncs.o radial.o sys.o chemical.o\
            basis_types.o xml.o
basis_io.o: $(FDF) $(NETCDF_INTERFACE)
siesta.o bands.o efield.o fixed.o grdsam.o writewave.o: parsing.o
initdm.o repol.o ksv.o: parsing.o
#
siesta.o atomlist.o coor.o dfscf.o matel.o: alloc.o
#
broadcast_basis.o: atm_types.o 
atom.o basis_specs.o: periodic_table.o
#
$(COM_OBJS): precision.o parallel.o $(MPI_INTERFACE)
#
# Interfaces to libraries
#
libmpi_f90.a: 
	@(cd MPI ; $(MAKE) )
libnetcdf_f90.a: 
	@(cd NetCDF ; $(MAKE) )
#
# Libraries that might need to be compiled
#
linalg.a: Libs/blas.f Libs/lapack.f
	@echo "==> Compiling linalg.a in Libs..."
	@(cd Libs ; $(MAKE) linalg.a)
dc_lapack.a:  Libs/dc_lapack.f
	@echo "==> Compiling dc_lapack.a in Libs..."
	@(cd Libs ; $(MAKE) dc_lapack.a)
#
version:
	@echo
	@echo "==> Information about compiler and flags"
	sed  "s/SIESTA_ARCH/${SIESTA_ARCH}/g" version.F90 > temp0.F
#	sed  "s/FFLAGS/${FC} ${LDLAGS}/g" temp0.F > temp.F
	sed  "s/FFLAGS/ ${FLAGS}/g" temp0.F > temp.F90
	$(FC) -c $(FFLAGS) $(DEFS) temp.F90
	@rm -f temp0.F temp.F
	@mv temp.o version.o
	@echo

siesta: version $(MPI_INTERFACE) $(NETCDF_INTERFACE) $(FDF) \
                $(COMP_LIBS) $(ALL_OBJS) $(TRANSPORT) $(LINPACK) \
                $(INTERFACE) $(SMEAGOLLAPACK) 
	$(FC) -o $(EXEC) \
	       $(LDFLAGS) $(ALL_OBJS) $(FDF) \
	       $(TRANSPORTOBJ) $(LINPACK) $(INTERFACEOBJ)\
	       $(MPI_INTERFACE) $(SMEAGOLPACKOBJ)\
               $(NETCDF_INTERFACE) $(COMP_LIBS) $(LIBS) 
#
GEN-BASIS_OBJS=gen-basis.o basis_types.o precision.o\
          basis_io.o  chemical.o transfer.o atm_types.o\
          atmparams.o atmfuncs.o old_atmfuncs.o radial.o spher_harm.o io.o \
	  paste.o memoryinfo.o memory.o ionew.o \
          chkdim.o basis_specs.o atom.o periodic_table.o\
          pseudopotential.o dot.o xc.o recipes.o arw.o radfft.o\
          bessph.o sys.o timer.o  xml.o $(SYSOBJ)
# precision must be the first one here...
gen-basis.o: precision.o atom.o basis_types.o basis_specs.o basis_io.o $(FDF)
gen-basis: version $(NETCDF_INTERFACE) $(MPI_INTERFACE) $(FDF) \
                $(COMP_LIBS) $(GEN-BASIS_OBJS)
	$(FC) -o gen-basis \
	       $(LDFLAGS) $(GEN-BASIS_OBJS) $(MPI_INTERFACE) $(FDF) \
               $(NETCDF_INTERFACE) $(COMP_LIBS) $(LIBS) 
#
clean: 
	@echo "==> Cleaning object, library, and executable files"
	rm -f siesta gen-basis *.o  *.a *.pc *.pcl
	rm -f *.mod
	(cd fdf ; $(MAKE) clean)
	@if [ -d MPI ] ; then (cd MPI && $(MAKE) clean ) ; fi
	(cd NetCDF ; $(MAKE) clean )
	(cd Libs ; $(MAKE) clean )
	(cd ../doc/ ; rm -f *.ps *.aux *.log *.toc *.dvi)
pristine:  clean
	cp -fp Include/constr.f .
#
cleantransp:
	rm -f $(TRANSPORTOBJ) 
	rm -f $(INTERFACEOBJ) 
	rm -f $(LINPACKOBJ) $(SMEAGOLPACKOBJ)

doc :
	(cd ../doc/ ; latex smeagol.tex ; latex smeagol.tex; dvips -o smeagol_doc.ps smeagol.dvi)