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。

	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(OPTTSMASTER)
	touch stamp-optts

stamp-symm1: $(RUN) $(SYMM1MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(SYMM1MASTER)
	touch stamp-symm1

stamp-symm2: $(RUN) $(SYMM2MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(SYMM2MASTER)
	touch stamp-symm2

stamp-symm3: $(RUN) $(SYMM3MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(SYMM3MASTER)
	touch stamp-symm3

stamp-clscf: $(RUN) $(CLSCFMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(CLSCFMASTER)
	touch stamp-clscf

stamp-uscf: $(RUN) $(USCFMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(USCFMASTER)
	touch stamp-uscf

stamp-hsosscf: $(RUN) $(HSOSSCFMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(HSOSSCFMASTER)
	touch stamp-hsosscf

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

.PHONY: checkrun
checkrun: checkckpt checkmbpt checksymm1 checksymm2 checksymm3 checkdft
	@echo Check for complete outputs in the run directory:
	for file in $(ALLOUTPUTS); \
	  do \
	    ($(CHECKOUT) $${file} ); \
	  done

.PHONY: checkh2ofrq
checkh2ofrq:
	@echo Consistency checks on h2o frequency tests:
	@$(CHECKOUT) $(RUN)/h2ofrq_scfsto3g{c1,c2v}frq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_scfsto3g{c1,c2v}optfrq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_mp200sto3g{c1,c2v}frq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_mp200sto3g{c1,c2v}optfrq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_scf6311gss{c1,c2v}frq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_scf6311gss{c1,c2v}optfrq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_mp2006311gss{c1,c2v}frq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_mp2006311gss{c1,c2v}optfrq.out

.PHONY: checkckpt
checkckpt:
	@echo Consistency checks on checkpoint tests:
	@$(CHECKOUT) $(RUN)/ckpt_1hsosscf.out $(RUN)/ckpt_hsosscf.out
	@$(CHECKOUT) $(RUN)/ckpt_1clscf.out $(RUN)/ckpt_clscf.out
	@$(CHECKOUT) $(RUN)/ckpt_1mp2.out $(RUN)/ckpt_mp2.out
	@$(CHECKOUT) $(RUN)/ckpt_qnewtopt.out $(RUN)/ckpt_2qnewtopt.out
	@$(CHECKOUT) $(RUN)/ckpt_efcopt.out $(RUN)/ckpt_2efcopt.out
	@$(CHECKOUT) $(RUN)/ckpt_0zapt2.out $(RUN)/ckpt_1zapt2.out
	@$(CHECKOUT) $(RUN)/ckpt_clksxalpha.out $(RUN)/ckpt_1clksxalpha.out
	@$(CHECKOUT) $(RUN)/ckpt_clksb3lyp.out $(RUN)/ckpt_1clksb3lyp.out
	@$(CHECKOUT) $(RUN)/ckpt_clksbp86.out $(RUN)/ckpt_1clksbp86.out
	@$(CHECKOUT) $(RUN)/ckpt_clkshfg96.out $(RUN)/ckpt_1clkshfg96.out
	@$(CHECKOUT) $(RUN)/ckpt_clksmpwpw91.out $(RUN)/ckpt_1clksmpwpw91.out
	@$(CHECKOUT) $(RUN)/ckpt_clkspbe.out $(RUN)/ckpt_1clkspbe.out
	@$(CHECKOUT) $(RUN)/ckpt_clkspw91.out $(RUN)/ckpt_1clkspw91.out
	@$(CHECKOUT) $(RUN)/ckpt_clksspz81.out $(RUN)/ckpt_1clksspz81.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn1.out $(RUN)/ckpt_1clkssvwn1.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn1rpa.out $(RUN)/ckpt_1clkssvwn1rpa.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn2.out $(RUN)/ckpt_1clkssvwn2.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn3.out $(RUN)/ckpt_1clkssvwn3.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn4.out $(RUN)/ckpt_1clkssvwn4.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn5.out $(RUN)/ckpt_1clkssvwn5.out
	@$(CHECKOUT) $(RUN)/ckpt_hsosksxalpha.out $(RUN)/ckpt_1hsosksxalpha.out
	@$(CHECKOUT) $(RUN)/ckpt_uksxalpha.out $(RUN)/ckpt_1uksxalpha.out

.PHONY: checkmbpt
checkmbpt:
	@echo Consistency checks on MBPT tests:
	@$(CHECKOUT) $(RUN)/mbpt_zapt2{v1,v2}.out
	@$(CHECKOUT) $(RUN)/mbpt_zapt2{v1,v2lb}.out
	@$(CHECKOUT) $(RUN)/mbpt_opt12{v1,v2}.out
	@$(CHECKOUT) $(RUN)/mbpt_opt12{v1,v2lb}.out
	@$(CHECKOUT) $(RUN)/mbpt_opt22{v1,v2}.out
	@$(CHECKOUT) $(RUN)/mbpt_opt22{v1,v2lb}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2{v1,v2}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2{v1,v2lb}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2{v1,mem}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2{v1,mem_c1}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2{v1,mem_auto}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2r12_ne2{,_posix}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2r12_ne2{,_multipass}.out

.PHONY: checkdft
checkdft:
	@echo Consistency checks on DFT tests:
	for mol in h2 lih beh2 b2h6 nh3 ch4 c2h4 c2h2 h2o hf \
                   nah mgh2 alh sih2 ph3 h2s hcl; \
	do (\
	  $(CHECKOUT) $(RUN)/dft_$${mol}hfs{ultrafine,}631gs*.out \
	); done

.PHONY: checksymm1
checksymm1:
	@echo Consistency checks on symmetry test series 1:
	@for b in sto3g; \
	do (\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}d2h}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}d2h}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}d2h}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}d2h}.out;\
	); done

.PHONY: checksymm2
checksymm2:
	@echo Consistency checks on symmetry test series 2:
	@for b in ccpvdz ccpvtz ccpvqz ccpv5z; \
	do (\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}d2h}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2nsscf$${b}auto,c2h2scf$${b}c1}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}d2h}.out;\
	); done

.PHONY: checksymm3
checksymm3:
	@for o in $(SYMM3OUTPUTS); \
	do ( \
	  expect=`echo $${o}|sed 's/^.*symm3_.*_\(.*\)_.*$$/\1/'`; \
	  actual=`grep 'g point g' $${o}|sed 's/^.*to \(.*\)$$/\1/'`; \
	  echo $${o}: expected $${expect} got $${actual}; \
	); done

# check all outputs in the ref directory with outputs in the run directory
.PHONY: check
check:
	@echo Comparing outputs in run and ref directories:
	$(CHECKOUT) -d ref run

# Check all outputs files defined in this makefile in the ref directory
# with those in the run directory.  This will break on some platforms
# since a very long argument list is used.
.PHONY: fastcheck
checkall:
	@echo Comparing outputs in run and ref directories:
	$(CHECKOUT) -r $(ALLOUTPUTS)

.PHONY: diff
diff:
	-diff -ur $(REF) $(RUN)

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

$(RUN):
	mkdir -p $(RUN)

$(RUN)/ckpt_%.in: ckpt/ckpt_%.in
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/ckpt_0clks%.qci: ckpt/energy.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/ckpt_1clks%.qci: ckpt/gradient.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/ckpt_clks%.qci: ckpt/gradient.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/ckpt_0hsosks%.qci: ckpt/energy.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/ckpt_1hsosks%.qci: ckpt/gradient.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/ckpt_hsosks%.qci: ckpt/gradient.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/ckpt_0uks%.qci: ckpt/energy.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/ckpt_1uks%.qci: ckpt/gradient.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/ckpt_uks%.qci: ckpt/gradient.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/ckpt_%.qci: ckpt/ckpt_%.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/mbpt_%.in: mbpt/mbpt_%.in
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/mbpt_%.qci: mbpt/mbpt_%.qci
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/methods_%.in: methods/%.in
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/methods_%.qci: methods/%.in
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/input_%.in: input/%.in
	@mkdir -p $(RUN)
	/bin/cp $< $@

$(RUN)/input_%opt.qci:
	@mkdir -p $(RUN)
	(echo "method: generic"; echo "optimize: yes") > $@

$(RUN)/input_%.qci:
	@mkdir -p $(RUN)
	(echo "method: generic"; echo "optimize: no") > $@

$(RUN)/%.out: $(RUN)/%.in
	(cd $(RUN); $(MPQC) -f `basename $<` >& `basename $@`)

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

.PHONY: clean
clean:
	/bin/rm stamp-*