makefile

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

INSUF=in
PROGRAM=mpqc
RUN=run
REF=ref
MPQC=../../mpqc

INPUTGENDEPS=$(SRCTOPDIR)/lib/perl/QCParse.pm \
             $(SRCTOPDIR)/lib/perl/QCResult.pm \
             $(SRCTOPDIR)/lib/perl/Molecule.pm \
             $(SRCDIR)/makein.pl

MAKEIN=$(PERL) -I$(SRCTOPDIR)/lib/perl $(SRCDIR)/makein.pl
CHECKOUT=$(PERL) -I$(SRCTOPDIR)/lib/perl $(SRCDIR)/checkout.pl

########################################################################

H2OMASTER=h2o.qci
H2OINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(H2OMASTER))
H2OOUTPUTS = $(H2OINPUTS:%.$(INSUF)=%.out)

H2OMP2MASTER=h2omp2.qci
H2OMP2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(H2OMP2MASTER))
H2OMP2OUTPUTS = $(H2OMP2INPUTS:%.$(INSUF)=%.out)

MP2R12MASTER=mp2r12.qci
MP2R12INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(MP2R12MASTER))
MP2R12OUTPUTS = $(MP2R12INPUTS:%.$(INSUF)=%.out)

H2OFRQMASTER=h2ofrq.qci
H2OFRQINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(H2OFRQMASTER))
H2OFRQOUTPUTS = $(H2OFRQINPUTS:%.$(INSUF)=%.out)

ORTHOGMASTER=orthog.qci
ORTHOGINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(ORTHOGMASTER))
ORTHOGOUTPUTS = $(ORTHOGINPUTS:%.$(INSUF)=%.out)

BASIS1MASTER=basis1.qci
BASIS1INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(BASIS1MASTER))
BASIS1OUTPUTS = $(BASIS1INPUTS:%.$(INSUF)=%.out)

DFTMASTER=dft.qci
DFTINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(DFTMASTER))
DFTOUTPUTS = $(DFTINPUTS:%.$(INSUF)=%.out)

BASIS2MASTER=basis2.qci
BASIS2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(BASIS2MASTER))
BASIS2OUTPUTS = $(BASIS2INPUTS:%.$(INSUF)=%.out)

OPTMASTER=opt.qci
OPTINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(OPTMASTER))
OPTOUTPUTS = $(OPTINPUTS:%.$(INSUF)=%.out)
OPTTSMASTER=optts.qci
OPTTSINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(OPTTSMASTER))
OPTTSOUTPUTS = $(OPTTSINPUTS:%.$(INSUF)=%.out)

SYMM1MASTER=symm1.qci
SYMM1INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(SYMM1MASTER))
SYMM1OUTPUTS = $(SYMM1INPUTS:%.$(INSUF)=%.out)

SYMM2MASTER=symm2.qci
SYMM2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(SYMM2MASTER))
SYMM2OUTPUTS = $(SYMM2INPUTS:%.$(INSUF)=%.out)

SYMM3MASTER=symm3.qci
SYMM3INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(SYMM3MASTER))
SYMM3OUTPUTS = $(SYMM3INPUTS:%.$(INSUF)=%.out)

CLSCFMASTER=clscf.qci
CLSCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(CLSCFMASTER))
CLSCFOUTPUTS = $(CLSCFINPUTS:%.$(INSUF)=%.out)

USCFMASTER=uscf.qci
USCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(USCFMASTER))
USCFOUTPUTS = $(USCFINPUTS:%.$(INSUF)=%.out)

HSOSSCFMASTER=hsosscf.qci
HSOSSCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(HSOSSCFMASTER))
HSOSSCFOUTPUTS = $(HSOSSCFINPUTS:%.$(INSUF)=%.out)

CKPTINPUTS = \
 ckpt_0clscf.in     ckpt_0qnewtopt.in  ckpt_1zapt2.in     ckpt_mp2.in \
 ckpt_0efcopt.in    ckpt_1clscf.in     ckpt_1qnewtopt.in  ckpt_2qnewtopt.in \
 ckpt_0hsosscf.in   ckpt_1efcopt.in    ckpt_clscf.in      ckpt_efcopt.in \
 ckpt_0mp2.in       ckpt_1hsosscf.in   ckpt_2efcopt.in    ckpt_qnewtopt.in \
 ckpt_0zapt2.in     ckpt_1mp2.in       ckpt_hsosscf.in \
 ckpt_0clksb3lyp.in     ckpt_1clksb3lyp.in     ckpt_clksb3lyp.in \
 ckpt_0clksbp86.in      ckpt_1clksbp86.in      ckpt_clksbp86.in \
 ckpt_0clkshfg96.in     ckpt_1clkshfg96.in     ckpt_clkshfg96.in \
 ckpt_0clksmpwpw91.in   ckpt_1clksmpwpw91.in   ckpt_clksmpwpw91.in \
 ckpt_0clkspbe.in       ckpt_1clkspbe.in       ckpt_clkspbe.in \
 ckpt_0clkspw91.in      ckpt_1clkspw91.in      ckpt_clkspw91.in \
 ckpt_0clksspz81.in     ckpt_1clksspz81.in     ckpt_clksspz81.in \
 ckpt_0clkssvwn1.in     ckpt_1clkssvwn1.in     ckpt_clkssvwn1.in \
 ckpt_0clkssvwn1rpa.in  ckpt_1clkssvwn1rpa.in  ckpt_clkssvwn1rpa.in \
 ckpt_0clkssvwn2.in     ckpt_1clkssvwn2.in     ckpt_clkssvwn2.in \
 ckpt_0clkssvwn3.in     ckpt_1clkssvwn3.in     ckpt_clkssvwn3.in \
 ckpt_0clkssvwn4.in     ckpt_1clkssvwn4.in     ckpt_clkssvwn4.in \
 ckpt_0clkssvwn5.in     ckpt_1clkssvwn5.in     ckpt_clkssvwn5.in \
 ckpt_0clksxalpha.in    ckpt_1clksxalpha.in    ckpt_clksxalpha.in \
 ckpt_0hsosksxalpha.in  ckpt_1hsosksxalpha.in  ckpt_hsosksxalpha.in \
 ckpt_0uksxalpha.in     ckpt_1uksxalpha.in     ckpt_uksxalpha.in

CKPTINPUTS := $(CKPTINPUTS:%=run/%)
CKPTOUTPUTS = $(CKPTINPUTS:%.$(INSUF)=%.out)

MBPTINPUTS = \
 mbpt_mp2mem.in     mbpt_opt12v1.in    mbpt_opt22v2.in    mbpt_zapt2v2lb.in \
 mbpt_mp2v1.in      mbpt_opt12v2.in    mbpt_opt22v2lb.in \
 mbpt_mp2v2.in      mbpt_opt12v2lb.in  mbpt_zapt2v1.in \
 mbpt_mp2v2lb.in    mbpt_opt22v1.in    mbpt_zapt2v2.in \
 mbpt_mp2mem_mp.in  mbpt_mp2v2_mp.in   mbpt_mp2mem_c1.in  mbpt_mp2mem_auto.in \
 mbpt_mp2r12_ne2.in mbpt_mp2r12_ne2_posix.in mbpt_mp2r12_ne2_multipass.in mbpt_mp2r12_ne2_tz.in \
 mbpt_mp2r12_c6h6_multipass.in
MBPTINPUTS := $(MBPTINPUTS:%=run/%)
MBPTOUTPUTS = $(MBPTINPUTS:%.$(INSUF)=%.out)

METHODSINPUTS = \
  clks_b88.in clks_lsdax.in clks_xa.in clks_blyp.in clks_b3lyp.in \
  hsosks_b88.in hsosks_lsdax.in hsosks_xa.in hsosks_blyp.in hsosks_b3lyp.in \
  uks_b88.in uks_lsdax.in uks_xa.in uks_blyp.in uks_b3lyp.in \
  clhf.in hsoshf.in uhf.in osshf.in tchf.in
METHODSINPUTS := $(METHODSINPUTS:%=run/methods_%)

INPUTINPUTS = \
rksch2.in uksch2.in uhfch2opt.in rhfch2opt.in hfch2opt.in \
hfh2ofreq.in ksh2oco.in ksh2o.in hfh2oopt.in \
mp2h2o.in mp2r12ah2o.in mp2r12aph2o.in zapt2ch2.in
INPUTINPUTS := $(INPUTINPUTS:%=run/input_%)

##############################################################################

ALLINPUTS = $(METHODSINPUTS) $(H2OINPUTS) $(H2OMP2INPUTS) $(H2OFRQINPUTS) \
	    $(MP2R12INPUTS) \
            $(ORTHOGINPUTS) $(BASIS1INPUTS) $(BASIS2INPUTS) \
            $(DFTINPUTS) \
            $(OPTINPUTS) $(OPTTSINPUTS) \
            $(SYMM1INPUTS) $(SYMM2INPUTS) $(SYMM3INPUTS) \
            $(CKPTINPUTS) $(MBPTINPUTS) \
            $(CLSCFINPUTS) $(USCFINPUTS) $(HSOSSCFINPUTS) \
            $(INPUTINPUTS)
ALLOUTPUTS = $(ALLINPUTS:%.$(INSUF)=%.out)

##############################################################################

.PHONY: default
default::
	@echo \'make inputs\' to make a run directory containing all inputs
	@echo \'make checkrun\' to check outputs of the run directory
	@echo \'make check\' to compare the outputs in run with those in ref
	@echo \'make diff\' to use the diff program to compare outputs

.PHONY: inputs
inputs:: h2o h2omp2 mp2r12 h2ofrq basis1 basis2 opt optts symm1 symm2 symm3 ckpt mbpt
inputs:: methods clscf uscf hsosscf input dft orthog

.PHONY: h2o
h2o: stamp-h2o

.PHONY: h2omp2
h2omp2: stamp-h2omp2

.PHONY: mp2r12
mp2r12: stamp-mp2r12

.PHONY: h2ofrq
h2ofrq: stamp-h2ofrq

.PHONY: orthog
orthog: stamp-orthog

.PHONY: basis1
basis1: stamp-basis1

.PHONY: dft
dft: stamp-dft

.PHONY: basis2
basis2: stamp-basis2

.PHONY: symm1
symm1: stamp-symm1

.PHONY: symm2
symm2: stamp-symm2

.PHONY: symm3
symm3: stamp-symm3

.PHONY: clscf
clscf: stamp-clscf

.PHONY: uscf
uscf: stamp-uscf

.PHONY: hsosscf
hsosscf: stamp-hsosscf

.PHONY: opt
opt: stamp-opt

.PHONY: optts
optts: stamp-optts

.PHONY: ckpt
ckpt: $(CKPTINPUTS) $(CKPTINPUTS:%.in=%.qci)

.PHONY: mbpt
mbpt: $(MBPTINPUTS) $(MBPTINPUTS:%.in=%.qci)

.PHONY: methods
methods: $(METHODSINPUTS) $(METHODSINPUTS:%.in=%.qci)

.PHONY: input
input: $(INPUTINPUTS) $(INPUTINPUTS:%.in=%.qci)

stamp-h2o: $(RUN) $(H2OMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(H2OMASTER)
	touch stamp-h2o

stamp-h2omp2: $(RUN) $(H2OMP2MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(H2OMP2MASTER)
	touch stamp-h2omp2

stamp-mp2r12: $(RUN) $(MP2R12MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(MP2R12MASTER)
	touch stamp-mp2r12

stamp-h2ofrq: $(RUN) $(H2OFRQMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(H2OFRQMASTER)
	touch stamp-h2ofrq

stamp-orthog: $(RUN) $(ORTHOGMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(ORTHOGMASTER)
	touch stamp-orthog

stamp-basis1: $(RUN) $(BASIS1MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(BASIS1MASTER)
	touch stamp-basis1

stamp-dft: $(RUN) $(DFTMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(DFTMASTER)
	touch stamp-dft

stamp-basis2: $(RUN) $(BASIS2MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(BASIS2MASTER)
	touch stamp-basis2

stamp-opt: $(RUN) $(OPTMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(OPTMASTER)
	touch stamp-opt

stamp-optts: $(RUN) $(OPTTSMASTER) $(INPUTGENDEPS)