source: src/bin/mpqc/validate/Makefile@ 1c7075

Last change on this file since 1c7075 was 5d30c1, checked in by Frederik Heber <heber@…>, 13 years ago

Initial commit based on 3.0.0alpha (here claimed as 2.4).

  • simply added all files.
  • Property mode set to 100644
File size: 26.8 KB
RevLine 
[5d30c1]1TOPDIR=../../../..
2ifndef SRCDIR
3 SRCDIR=$(shell pwd)
4endif
5
6include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
7include $(TOPDIR)/lib/Makedirlist
8
9INSUF=in
10PROGRAM=mpqc
11RUN=run
12INP=input
13REF=$(SRCDIR)/ref
14MPQC=../../mpqc
15
16INPUTGENDEPS=$(SRCTOPDIR)/lib/perl/QCParse.pm \
17 $(SRCTOPDIR)/lib/perl/QCResult.pm \
18 $(SRCTOPDIR)/lib/perl/Molecule.pm \
19 $(SRCDIR)/makein.pl
20
21MAKEIN=$(PERL) -I$(SRCTOPDIR)/lib/perl $(SRCDIR)/makein.pl
22MAKEINCCA=$(PERL) makeccain.pl
23CHECKOUT=$(PERL) -I$(SRCTOPDIR)/lib/perl $(SRCDIR)/checkout.pl
24CHECKCCAOUT=$(PERL) $(SRCDIR)/checkccaout.pl
25
26########################################################################
27# need to determine nthreadperproc from MPQCRUN_ARGS, since this determines
28# whether or not certain tests
29
30ALL_MPQCRUN_ARGS:=$(MPQCRUN_ARGS)
31
32ifneq ($(filter --nthreadperproc,$(ALL_MPQCRUN_ARGS)),)
33$(error must use --nthreadperproc=xxx syntax for MPQCRUN_ARGS)
34endif
35MPQCRUN_NTHREADPERPROC:=$(filter --nthreadperproc=%, $(ALL_MPQCRUN_ARGS))
36MPQCRUN_NTHREADPERPROC:=$(patsubst --nthreadperproc=%, %, $(MPQCRUN_NTHREADPERPROC))
37MPQCRUN_NTHREADPERPROC:=$(strip $(MPQCRUN_NTHREADPERPROC))
38ifeq ($(MPQCRUN_NTHREADPERPROC),)
39 MPQCRUN_NTHREADPERPROC=1
40endif
41
42ifneq ($(filter --integral,$(ALL_MPQCRUN_ARGS)),)
43$(error must use --integral=xxx syntax for MPQCRUN_ARGS)
44endif
45MPQCRUN_INTEGRAL:=$(filter --integral=%, $(ALL_MPQCRUN_ARGS))
46MPQCRUN_INTEGRAL:=$(patsubst --integral=%, %, $(MPQCRUN_INTEGRAL))
47MPQCRUN_INTEGRAL:=$(strip $(MPQCRUN_INTEGRAL))
48ifeq ($(MPQCRUN_INTEGRAL),)
49 MPQCRUN_INTEGRAL=intv3
50endif
51
52# Also need to see if --mpqc was specified. If not, then add
53# --mpqc ../../mpqc.
54ifeq ($(filter --mpqc%, $(ALL_MPQCRUN_ARGS)),)
55ALL_MPQCRUN_ARGS:=--mpqc ../../mpqc $(ALL_MPQCRUN_ARGS)
56endif
57
58ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_MBPTR12),yes)
59ifeq ($(MPQCRUN_INTEGRAL),cints)
60HAVE_MBPTR12=yes
61endif
62endif
63
64########################################################################
65
66H2OMASTER=h2o.qci
67H2OINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(H2OMASTER))
68H2OOUTPUTS = $(H2OINPUTS:%.$(INSUF)=%.out)
69
70H2OMP2MASTER=h2omp2.qci
71H2OMP2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(H2OMP2MASTER))
72H2OMP2OUTPUTS = $(H2OMP2INPUTS:%.$(INSUF)=%.out)
73
74MP2R12MASTER=mp2r12.qci
75ifeq ($(HAVE_MBPTR12),yes)
76 MP2R12INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(MP2R12MASTER))
77else
78 MP2R12INPUTS=
79endif
80MP2R12OUTPUTS = $(MP2R12INPUTS:%.$(INSUF)=%.out)
81
82H2OFRQMASTER=h2ofrq.qci
83H2OFRQINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(H2OFRQMASTER))
84H2OFRQOUTPUTS = $(H2OFRQINPUTS:%.$(INSUF)=%.out)
85
86ORTHOGMASTER=orthog.qci
87ORTHOGINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(ORTHOGMASTER))
88ORTHOGOUTPUTS = $(ORTHOGINPUTS:%.$(INSUF)=%.out)
89
90BASIS1MASTER=basis1.qci
91BASIS1INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(BASIS1MASTER))
92BASIS1OUTPUTS = $(BASIS1INPUTS:%.$(INSUF)=%.out)
93
94DFTMASTER=dft.qci
95DFTINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(DFTMASTER))
96DFTOUTPUTS = $(DFTINPUTS:%.$(INSUF)=%.out)
97
98BASIS2MASTER=basis2.qci
99BASIS2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(BASIS2MASTER))
100BASIS2OUTPUTS = $(BASIS2INPUTS:%.$(INSUF)=%.out)
101
102OPTMASTER=opt.qci
103OPTINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(OPTMASTER))
104OPTOUTPUTS = $(OPTINPUTS:%.$(INSUF)=%.out)
105OPTTSMASTER=optts.qci
106OPTTSINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(OPTTSMASTER))
107OPTTSOUTPUTS = $(OPTTSINPUTS:%.$(INSUF)=%.out)
108
109SYMM1MASTER=symm1.qci
110SYMM1INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(SYMM1MASTER))
111SYMM1OUTPUTS = $(SYMM1INPUTS:%.$(INSUF)=%.out)
112
113SYMM2MASTER=symm2.qci
114SYMM2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(SYMM2MASTER))
115SYMM2OUTPUTS = $(SYMM2INPUTS:%.$(INSUF)=%.out)
116
117SYMM3MASTER=symm3.qci
118SYMM3INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(SYMM3MASTER))
119SYMM3OUTPUTS = $(SYMM3INPUTS:%.$(INSUF)=%.out)
120
121CLSCFMASTER=clscf.qci
122CLSCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(CLSCFMASTER))
123CLSCFOUTPUTS = $(CLSCFINPUTS:%.$(INSUF)=%.out)
124
125USCFMASTER=uscf.qci
126USCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(USCFMASTER))
127USCFOUTPUTS = $(USCFINPUTS:%.$(INSUF)=%.out)
128
129HSOSSCFMASTER=hsosscf.qci
130HSOSSCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(HSOSSCFMASTER))
131HSOSSCFOUTPUTS = $(HSOSSCFINPUTS:%.$(INSUF)=%.out)
132
133CCAINTV3MASTER=ccaintv3.qci
134CCACINTSMASTER=ccacints.qci
135CCAFEIN = $(SRCDIR)/ref/ccafe_h2oscfsto3g $(SRCDIR)/ref/ccafe_h2oscfgradccpvtz
136ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_INTCCA),yes)
137 CCAINTV3INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(CCAINTV3MASTER))
138 CCAINTV3OUTPUTS = $(CCAINTV3INPUTS:%.$(INSUF)=%.out)
139 CCAFEINPUTS = ccafe_h2oscfsto3g.in ccafe_h2oscfgradccpvtz.in
140 CCAFEOUTPUTS = $(CCAFEINPUTS:%.in=%.out)
141 CCAFERESULTS = $(CCAFEINPUTS:%.in=%.results)
142 ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_CINTS),yes)
143 CCACINTSINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(CCACINTSMASTER))
144 CCACINTSOUTPUTS = $(CCACINTSINPUTS:%.$(INSUF)=%.out)
145 endif
146endif
147
148CKPTINPUTS = \
149 ckpt_0clscf.in ckpt_0qnewtopt.in ckpt_1zapt2.in ckpt_mp2.in \
150 ckpt_0efcopt.in ckpt_1clscf.in ckpt_1qnewtopt.in ckpt_2qnewtopt.in \
151 ckpt_0hsosscf.in ckpt_1efcopt.in ckpt_clscf.in ckpt_efcopt.in \
152 ckpt_0mp2.in ckpt_1hsosscf.in ckpt_2efcopt.in ckpt_qnewtopt.in \
153 ckpt_0zapt2.in ckpt_1mp2.in ckpt_hsosscf.in \
154 ckpt_0clksb3lyp.in ckpt_1clksb3lyp.in ckpt_clksb3lyp.in \
155 ckpt_0clkskmlyp.in ckpt_1clkskmlyp.in ckpt_clkskmlyp.in \
156 ckpt_0clksbp86.in ckpt_1clksbp86.in ckpt_clksbp86.in \
157 ckpt_0clkshfg96.in ckpt_1clkshfg96.in ckpt_clkshfg96.in \
158 ckpt_0clksmpwpw91.in ckpt_1clksmpwpw91.in ckpt_clksmpwpw91.in \
159 ckpt_0clkspbe.in ckpt_1clkspbe.in ckpt_clkspbe.in \
160 ckpt_0clkspw91.in ckpt_1clkspw91.in ckpt_clkspw91.in \
161 ckpt_0clksspz81.in ckpt_1clksspz81.in ckpt_clksspz81.in \
162 ckpt_0clkssvwn1.in ckpt_1clkssvwn1.in ckpt_clkssvwn1.in \
163 ckpt_0clkssvwn1rpa.in ckpt_1clkssvwn1rpa.in ckpt_clkssvwn1rpa.in \
164 ckpt_0clkssvwn2.in ckpt_1clkssvwn2.in ckpt_clkssvwn2.in \
165 ckpt_0clkssvwn3.in ckpt_1clkssvwn3.in ckpt_clkssvwn3.in \
166 ckpt_0clkssvwn4.in ckpt_1clkssvwn4.in ckpt_clkssvwn4.in \
167 ckpt_0clkssvwn5.in ckpt_1clkssvwn5.in ckpt_clkssvwn5.in \
168 ckpt_0clksxalpha.in ckpt_1clksxalpha.in ckpt_clksxalpha.in \
169 ckpt_0hsosksxalpha.in ckpt_1hsosksxalpha.in ckpt_hsosksxalpha.in \
170 ckpt_0uksxalpha.in ckpt_1uksxalpha.in ckpt_uksxalpha.in
171
172CKPTINPUTS := $(CKPTINPUTS:%=$(INP)/%)
173CKPTOUTPUTS = $(CKPTINPUTS:%.$(INSUF)=%.out)
174
175MBPTINPUTS = \
176 mbpt_mp2mem.in mbpt_opt12v1.in mbpt_opt22v2.in mbpt_zapt2v2lb.in \
177 mbpt_mp2v1.in mbpt_opt12v2.in mbpt_opt22v2lb.in \
178 mbpt_mp2v2.in mbpt_opt12v2lb.in mbpt_zapt2v1.in \
179 mbpt_mp2v2lb.in mbpt_opt22v1.in mbpt_zapt2v2.in \
180 mbpt_mp2mem_mp.in mbpt_mp2v2_mp.in mbpt_mp2mem_c1.in mbpt_mp2mem_auto.in \
181 mbpt_mp2mem_dyn.in
182
183ifeq ($(HAVE_MBPTR12),yes)
184 MBPTINPUTS += \
185 mbpt_mp2r12_ne2.in mbpt_mp2r12_ne2_posix.in \
186 mbpt_mp2r12_ne2_tz.in mbpt_mp2r12_ne2_dyn.in \
187 mbpt_mp2r12_c6h6_multipass.in
188 ifeq ($(MPQCRUN_NTHREADPERPROC),1)
189 MBPTINPUTS += mbpt_mp2r12_ne2_multipass.in
190 endif
191endif
192
193MBPTINPUTS := $(MBPTINPUTS:%=$(INP)/%)
194MBPTOUTPUTS = $(MBPTINPUTS:%.$(INSUF)=%.out)
195
196METHODSINPUTS = \
197clhf.in hsosks_b3lyp.in tchf.in \
198clks_b3lyp.in hsosks_b88.in uhf.in \
199clks_b88.in hsosks_blyp.in uks_b3lyp.in \
200clks_blyp.in hsosks_lsdax.in uks_b88.in \
201clks_lsdax.in hsosks_xa.in uks_blyp.in \
202clks_xa.in uks_lsdax.in uks_xa.in \
203hsoshf.in osshf.in qmmm1.in \
204qmmm2.in \
205clks_kmlyp.in hsosks_kmlyp.in uks_kmlyp.in
206
207ifeq ($(HAVE_MBPTR12),yes)
208 METHODSINPUTS += \
209 mp2r12ap_+gbc.in mp2r12ap_abs+.in \
210 mp2r12ap_abs.in mp2r12ap_cabs+.in \
211 mp2r12ap_cabs.in mp2r12ap_nogebc.in \
212 mp2r12ap_+ebc.in mp2r12ap_+gbc+ebc.in
213endif
214
215METHODSINPUTS := $(METHODSINPUTS:%=$(INP)/methods_%)
216
217INPUTINPUTS = \
218rksch2.in uksch2.in uhfch2opt.in rhfch2opt.in hfch2opt.in \
219hfh2ofreq.in ksh2oco.in ksh2o.in hfh2oopt.in \
220mp2h2o.in zapt2ch2.in
221ifeq ($(HAVE_MBPTR12),yes)
222 INPUTINPUTS += mp2r12ah2o.in mp2r12aph2o.in
223endif
224INPUTINPUTS := $(INPUTINPUTS:%=$(INP)/input_%)
225
226##############################################################################
227
228# cints will not run all test cases. This filter can be used to select
229# just cases that cints can run
230CINTSFILTER = $(INP)/mbpt_mp2r12% $(INP)/methods_mp2r12% $(INP)/mp2r12%
231
232ALLINPUTS = $(METHODSINPUTS) $(H2OINPUTS) $(H2OMP2INPUTS) $(H2OFRQINPUTS) \
233 $(MP2R12INPUTS) \
234 $(ORTHOGINPUTS) $(BASIS1INPUTS) $(BASIS2INPUTS) \
235 $(DFTINPUTS) \
236 $(OPTINPUTS) $(OPTTSINPUTS) \
237 $(SYMM1INPUTS) $(SYMM2INPUTS) $(SYMM3INPUTS) \
238 $(CKPTINPUTS) $(MBPTINPUTS) \
239 $(CLSCFINPUTS) $(USCFINPUTS) $(HSOSSCFINPUTS) \
240 $(INPUTINPUTS) $(CCAINTV3INPUTS) $(CCACINTSINPUTS)
241ALLOUTPUTS = $(ALLINPUTS:%.$(INSUF)=%.out)
242
243CHECK0INPUTS := $(H2OINPUTS) $(H2OFRQINPUTS) $(H2OMP2INPUTS) \
244 $(METHODSINPUTS) $(INPUTINPUTS) $(CCAINTV3INPUTS) $(CCACINTSINPUTS)
245
246CHECK0BFILTER := %ccpvdz %ccpvtz %ccpvqz %ccpv5z
247CHECK0BFILTER += %ccpcvdz %ccpcvtz %ccpcvqz %ccpcv5z
248CHECK0BFILTER += %pc2 %pc3 %pc4
249CHECK0BFILTER += %6311gss
250CHECK0FILTER := $(CHECK0BFILTER:%=%d2h) \
251 $(CHECK0BFILTER:%=%c2v) \
252 $(CHECK0BFILTER:%=%c2) \
253 $(CHECK0BFILTER:%=%ci) \
254 $(CHECK0BFILTER:%=%auto) \
255 $(CHECK0BFILTER:%=%cs) \
256 $(CHECK0BFILTER:%=%c1)
257CHECK0FILTER := $(CHECK0FILTER:%=%.in) \
258 $(CHECK0FILTER:%=%frq.in) \
259 $(CHECK0FILTER:%= %opt.in) \
260 $(CHECK0FILTER:%= %optfrq.in)
261CHECK0FILTER += $(INP)/basis2_% $(INP)/dft_% $(INP)/symm1_cub%
262CHECK0FILTER += $(INP)/mbpt_mp2r12_c6h6_multipass.in
263CHECK0INPUTS := $(filter-out $(CHECK0FILTER),$(CHECK0INPUTS))
264ifeq ($(MPQCRUN_INTEGRAL),cints)
265 CHECK0INPUTS := $(filter $(CINTSFILTER),$(CHECK0INPUTS))
266endif
267CHECK0OUTPUTS := $(CHECK0INPUTS:%.$(INSUF)=%.out)
268#printcheck0:
269# @echo CHECK0BFILTER = $(CHECK0BFILTER)
270# @echo CHECK0FILTER = $(CHECK0FILTER)
271# @ls -l $(CHECK0INPUTS)
272
273CHECK1INPUTS := $(ALLINPUTS)
274CHECK1BFILTER := %ccpvdz %ccpvtz %ccpvqz %ccpv5z
275CHECK1BFILTER += %ccpcvdz %ccpcvtz %ccpcvqz %ccpcv5z
276CHECK1BFILTER += %pc2 %pc3 %pc4
277CHECK1BFILTER += %6311gss
278CHECK1FILTER := $(CHECK1BFILTER:%=%d2h) \
279 $(CHECK1BFILTER:%=%c2v) \
280 $(CHECK1BFILTER:%=%c2) \
281 $(CHECK1BFILTER:%=%ci) \
282 $(CHECK1BFILTER:%=%auto) \
283 $(CHECK1BFILTER:%=%cs) \
284 $(CHECK1BFILTER:%=%c1)
285CHECK1FILTER := $(CHECK1FILTER:%=%.in) \
286 $(CHECK1FILTER:%=%frq.in) \
287 $(CHECK1FILTER:%= %opt.in) \
288 $(CHECK1FILTER:%= %optfrq.in)
289CHECK1FILTER += $(INP)/basis2_% $(INP)/dft_% $(INP)/symm1_cub%
290CHECK1FILTER += $(INP)/mbpt_mp2r12_c6h6_multipass.in
291CHECK1INPUTS := $(filter-out $(CHECK1FILTER),$(CHECK1INPUTS))
292ifeq ($(MPQCRUN_INTEGRAL),cints)
293 CHECK1INPUTS := $(filter $(CINTSFILTER),$(CHECK1INPUTS))
294endif
295CHECK1OUTPUTS := $(CHECK1INPUTS:%.$(INSUF)=%.out)
296#printcheck1:
297# @echo CHECK1BFILTER = $(CHECK1BFILTER)
298# @echo CHECK1FILTER = $(CHECK1FILTER)
299# @ls -l $(CHECK1INPUTS)
300
301CHECK2INPUTS := $(ALLINPUTS)
302ifeq ($(MPQCRUN_INTEGRAL),cints)
303 CHECK2INPUTS := $(filter $(CINTSFILTER),$(CHECK2INPUTS))
304endif
305CHECK2OUTPUTS := $(CHECK2INPUTS:%.$(INSUF)=%.out)
306#printcheck2:
307# @ls -l $(CHECK2INPUTS)
308
309##############################################################################
310
311.PHONY: default
312default::
313 @echo \'make check0\' to run and check the small test suite
314 @echo \'make check0_run\' to run the small test suite
315 @echo \'make check0_chk\' to check the small test suite
316 @echo \'make check1\' to run and check the intermediate test suite
317 @echo \'make check1_run\' to run the intermediate test suite
318 @echo \'make check1_chk\' to check the intermediate test suite
319 @echo \'make check2\' to inputs and check the full test suite
320 @echo \'make check2_run\' to run the full test suite
321 @echo \'make check2_chk\' to check the full test suite
322 @echo " For each of the above, MPQCRUN_ARGS=... can be given to"
323 @echo " to control how the jobs are run. If MPQCRUN_ARGS is"
324 @echo " given to checkn_run, then the same MPQCRUN_ARGS must be given"
325 @echo " to the checkn_chk."
326 @echo \'make inputs\' to make a run directory containing all inputs.
327 @echo " This is not needed to run the checks since the"
328 @echo " inputs from the src directory are used. It"
329 @echo " is only for maintainer use."
330 @echo \'make check_clean\' removes output and scratch files from the run directory
331 @echo \'make check_clean_scratch\' removes scratch files from the run directory
332 @echo Deprecated make targets:
333 @echo \'make checkrun\' to check outputs of the run directory
334 @echo \'make check\' to compare the outputs in run with those in ref
335 @echo \'make diff\' to use the diff program to compare outputs
336
337.PHONY: check check0 check0_run check0_chk
338.PHONY: check1 check1_run check1_chk
339.PHONY: check2 check2_run check2_chk
340.PHONY: check_clean check_clean_scratch
341
342check_clean: check_clean_scratch
343 /bin/rm -f $(RUN)/*.out $(RUN)/*.diff
344
345check_clean_scratch:
346 /bin/rm -rf $(RUN)/*.tmp $(RUN)/*.wfn $(RUN)/*.hess $(RUN)/*.results report.txt
347 /bin/rm -rf $(RUN)/*.ckpt $(RUN)/*.tmp $(RUN)/*.wfn $(RUN)/*.hess $(RUN)/*.results report.txt
348
349check: check0
350
351check0: $(RUN) check0_run check0_chk
352
353MPQCRUN = cd run && $(PERL) ../../mpqcrun
354MPQCRUN_EXTRA_ARGS = --autoout --simpout \
355 --inputprefix $(SRCDIR)/ref/ \
356 --seq ^ckpt_
357
358check0_run:
359 $(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CHECK0INPUTS:$(INP)/%=%)
360ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_INTCCA),yes)
361 $(MAKE) checkccafe_run
362endif
363
364check0_chk:
365 @echo MPQCRUN_ARGS = $(MPQCRUN_ARGS)
366 $(CHECKOUT) -r $(SRCDIR)/ref $(CHECK0OUTPUTS:$(INP)/%=$(RUN)/%)
367ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_INTCCA),yes)
368 $(MAKE) checkccafe_chk
369endif
370
371check1: $(RUN) check1_run check1_chk
372
373check1_run:
374 $(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CHECK1INPUTS:$(INP)/%=%)
375
376check1_chk:
377 @echo MPQCRUN_ARGS = $(MPQCRUN_ARGS)
378 $(CHECKOUT) -r $(SRCDIR)/ref $(CHECK1OUTPUTS:$(INP)/%=$(RUN)/%)
379
380check2: $(RUN) check2_run check2_chk
381
382check2_run:
383 $(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CHECK2INPUTS:$(INP)/%=%)
384
385check2_chk:
386 @echo MPQCRUN_ARGS = $(MPQCRUN_ARGS)
387 $(CHECKOUT) -r $(SRCDIR)/ref $(CHECK2OUTPUTS:$(INP)/%=$(RUN)/%)
388
389checkcca_run: $(RUN)
390 $(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CCAINTV3INPUTS:$(INP)/%=%) $(CCACINTSINPUTS:$(INP)/%=%)
391ifeq ($(ENABLESHARED),yes)
392 $(MAKE) checkccafe_run
393endif
394
395checkcca_chk:
396 @echo MPQCRUN_ARGS = $(MPQCRUN_ARGS)
397 $(CHECKOUT) -r $(SRCDIR)/ref $(CCAINTV3OUTPUTS:$(INP)/%=$(RUN)/%) $(CCACINTSOUTPUTS:$(INP)/%=$(RUN)/%)
398ifeq ($(ENABLESHARED),yes)
399 $(MAKE) checkccafe_chk
400endif
401
402CCARUN = ../ccarun
403CCARUN_EXTRA_ARGS = --inputprefix $(SRCDIR)/ref \
404 --outputprefix $(RUN)
405checkccafe_run: $(RUN) stamp-ccafe
406 $(PERL) $(CCARUN) $(CCARUN_EXTRA_ARGS) $(CCAFEINPUTS)
407
408checkccafe_chk:
409 @echo MPQCRUN_ARGS = $(MPQCRUN_ARGS)
410 $(CHECKCCAOUT) --refprefix $(SRCDIR)/ref --outputprefix $(RUN) $(CCAFERESULTS)
411
412.PHONY: inputs
413inputs:: h2o h2omp2 mp2r12 h2ofrq basis1 basis2 opt optts symm1 symm2 symm3 ckpt mbpt
414inputs:: methods clscf uscf hsosscf input dft orthog ccacints ccaintv3
415
416.PHONY: h2o
417h2o: stamp-h2o
418
419.PHONY: h2omp2
420h2omp2: stamp-h2omp2
421
422.PHONY: mp2r12
423mp2r12: stamp-mp2r12
424
425.PHONY: h2ofrq
426h2ofrq: stamp-h2ofrq
427
428.PHONY: orthog
429orthog: stamp-orthog
430
431.PHONY: basis1
432basis1: stamp-basis1
433
434.PHONY: dft
435dft: stamp-dft
436
437.PHONY: basis2
438basis2: stamp-basis2
439
440.PHONY: symm1
441symm1: stamp-symm1
442
443.PHONY: symm2
444symm2: stamp-symm2
445
446.PHONY: symm3
447symm3: stamp-symm3
448
449.PHONY: clscf
450clscf: stamp-clscf
451
452.PHONY: uscf
453uscf: stamp-uscf
454
455.PHONY: hsosscf
456hsosscf: stamp-hsosscf
457
458.PHONY: opt
459opt: stamp-opt
460
461.PHONY: optts
462optts: stamp-optts
463
464.PHONY: ccafe
465ccafe: stamp-ccafe
466
467.PHONY: ccaintv3
468ccaintv3: stamp-ccaintv3
469
470.PHONY: ccacints
471ccacints: stamp-ccacints
472
473.PHONY: ckpt
474ckpt: $(CKPTINPUTS) $(CKPTINPUTS:%.in=%.qci)
475
476.PHONY: mbpt
477mbpt: $(MBPTINPUTS) $(MBPTINPUTS:%.in=%.qci)
478
479.PHONY: methods
480methods: $(METHODSINPUTS) $(METHODSINPUTS:%.in=%.qci)
481
482.PHONY: input
483input: $(INPUTINPUTS) $(INPUTINPUTS:%.in=%.qci)
484
485stamp-h2o: $(INP) $(H2OMASTER) $(INPUTGENDEPS)
486 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(H2OMASTER)
487 touch stamp-h2o
488
489stamp-h2omp2: $(INP) $(H2OMP2MASTER) $(INPUTGENDEPS)
490 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(H2OMP2MASTER)
491 touch stamp-h2omp2
492
493stamp-mp2r12: $(INP) $(MP2R12MASTER) $(INPUTGENDEPS)
494 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(MP2R12MASTER)
495 touch stamp-mp2r12
496
497stamp-h2ofrq: $(INP) $(H2OFRQMASTER) $(INPUTGENDEPS)
498 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(H2OFRQMASTER)
499 touch stamp-h2ofrq
500
501stamp-orthog: $(INP) $(ORTHOGMASTER) $(INPUTGENDEPS)
502 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(ORTHOGMASTER)
503 touch stamp-orthog
504
505stamp-basis1: $(INP) $(BASIS1MASTER) $(INPUTGENDEPS)
506 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(BASIS1MASTER)
507 touch stamp-basis1
508
509stamp-dft: $(INP) $(DFTMASTER) $(INPUTGENDEPS)
510 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(DFTMASTER)
511 touch stamp-dft
512
513stamp-basis2: $(INP) $(BASIS2MASTER) $(INPUTGENDEPS)
514 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(BASIS2MASTER)
515 touch stamp-basis2
516
517stamp-opt: $(INP) $(OPTMASTER) $(INPUTGENDEPS)
518 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(OPTMASTER)
519 touch stamp-opt
520
521stamp-optts: $(INP) $(OPTTSMASTER) $(INPUTGENDEPS)
522 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(OPTTSMASTER)
523 touch stamp-optts
524
525stamp-symm1: $(INP) $(SYMM1MASTER) $(INPUTGENDEPS)
526 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(SYMM1MASTER)
527 touch stamp-symm1
528
529stamp-symm2: $(INP) $(SYMM2MASTER) $(INPUTGENDEPS)
530 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(SYMM2MASTER)
531 touch stamp-symm2
532
533stamp-symm3: $(INP) $(SYMM3MASTER) $(INPUTGENDEPS)
534 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(SYMM3MASTER)
535 touch stamp-symm3
536
537stamp-clscf: $(INP) $(CLSCFMASTER) $(INPUTGENDEPS)
538 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(CLSCFMASTER)
539 touch stamp-clscf
540
541stamp-uscf: $(INP) $(USCFMASTER) $(INPUTGENDEPS)
542 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(USCFMASTER)
543 touch stamp-uscf
544
545stamp-hsosscf: $(INP) $(HSOSSCFMASTER) $(INPUTGENDEPS)
546 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(HSOSSCFMASTER)
547 touch stamp-hsosscf
548
549stamp-ccafe: $(INP) $(CCAFEIN)
550 $(MAKEINCCA) --dir $(INP) --scref $(SRCDIR)/ref $(CCAFEIN)
551 for file in $(CCAFEINPUTS); \
552 do \
553 ( $(INSTALL) $(INSTALLFILEOPT) $(INP)/$${file} $(SRCDIR)/ref/$${file} ); \
554 done
555 touch stamp-ccafe
556
557stamp-ccaintv3: $(INP) $(CCAINTV3MASTER) $(INPUTGENDEPS)
558 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(CCAINTV3MASTER)
559 touch stamp-ccaintv3
560
561stamp-ccacints: $(INP) $(CCACINTSMASTER) $(INPUTGENDEPS)
562 $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(CCACINTSMASTER)
563 touch stamp-ccacints
564
565##############################################################################
566
567.PHONY: checkrun
568checkrun: checkckpt checkmbpt checksymm1 checksymm2 checksymm3 checkdft
569 @echo Check for complete outputs in the run directory:
570 for file in $(ALLOUTPUTS); \
571 do \
572 ($(CHECKOUT) $${file} ); \
573 done
574
575.PHONY: checkh2ofrq
576checkh2ofrq:
577 @echo Consistency checks on h2o frequency tests:
578 @$(CHECKOUT) $(RUN)/h2ofrq_scfsto3g{c1,c2v}frq.out
579 @$(CHECKOUT) $(RUN)/h2ofrq_scfsto3g{c1,c2v}optfrq.out
580 @$(CHECKOUT) $(RUN)/h2ofrq_mp200sto3g{c1,c2v}frq.out
581 @$(CHECKOUT) $(RUN)/h2ofrq_mp200sto3g{c1,c2v}optfrq.out
582 @$(CHECKOUT) $(RUN)/h2ofrq_scf6311gss{c1,c2v}frq.out
583 @$(CHECKOUT) $(RUN)/h2ofrq_scf6311gss{c1,c2v}optfrq.out
584 @$(CHECKOUT) $(RUN)/h2ofrq_mp2006311gss{c1,c2v}frq.out
585 @$(CHECKOUT) $(RUN)/h2ofrq_mp2006311gss{c1,c2v}optfrq.out
586
587.PHONY: checkckpt
588checkckpt:
589 @echo Consistency checks on checkpoint tests:
590 @$(CHECKOUT) $(RUN)/ckpt_1hsosscf.out $(RUN)/ckpt_hsosscf.out
591 @$(CHECKOUT) $(RUN)/ckpt_1clscf.out $(RUN)/ckpt_clscf.out
592 @$(CHECKOUT) $(RUN)/ckpt_1mp2.out $(RUN)/ckpt_mp2.out
593 @$(CHECKOUT) $(RUN)/ckpt_qnewtopt.out $(RUN)/ckpt_2qnewtopt.out
594 @$(CHECKOUT) $(RUN)/ckpt_efcopt.out $(RUN)/ckpt_2efcopt.out
595 @$(CHECKOUT) $(RUN)/ckpt_0zapt2.out $(RUN)/ckpt_1zapt2.out
596 @$(CHECKOUT) $(RUN)/ckpt_clksxalpha.out $(RUN)/ckpt_1clksxalpha.out
597 @$(CHECKOUT) $(RUN)/ckpt_clksb3lyp.out $(RUN)/ckpt_1clksb3lyp.out
598 @$(CHECKOUT) $(RUN)/ckpt_clkskmlyp.out $(RUN)/ckpt_1clkskmlyp.out
599 @$(CHECKOUT) $(RUN)/ckpt_clksbp86.out $(RUN)/ckpt_1clksbp86.out
600 @$(CHECKOUT) $(RUN)/ckpt_clkshfg96.out $(RUN)/ckpt_1clkshfg96.out
601 @$(CHECKOUT) $(RUN)/ckpt_clksmpwpw91.out $(RUN)/ckpt_1clksmpwpw91.out
602 @$(CHECKOUT) $(RUN)/ckpt_clkspbe.out $(RUN)/ckpt_1clkspbe.out
603 @$(CHECKOUT) $(RUN)/ckpt_clkspw91.out $(RUN)/ckpt_1clkspw91.out
604 @$(CHECKOUT) $(RUN)/ckpt_clksspz81.out $(RUN)/ckpt_1clksspz81.out
605 @$(CHECKOUT) $(RUN)/ckpt_clkssvwn1.out $(RUN)/ckpt_1clkssvwn1.out
606 @$(CHECKOUT) $(RUN)/ckpt_clkssvwn1rpa.out $(RUN)/ckpt_1clkssvwn1rpa.out
607 @$(CHECKOUT) $(RUN)/ckpt_clkssvwn2.out $(RUN)/ckpt_1clkssvwn2.out
608 @$(CHECKOUT) $(RUN)/ckpt_clkssvwn3.out $(RUN)/ckpt_1clkssvwn3.out
609 @$(CHECKOUT) $(RUN)/ckpt_clkssvwn4.out $(RUN)/ckpt_1clkssvwn4.out
610 @$(CHECKOUT) $(RUN)/ckpt_clkssvwn5.out $(RUN)/ckpt_1clkssvwn5.out
611 @$(CHECKOUT) $(RUN)/ckpt_hsosksxalpha.out $(RUN)/ckpt_1hsosksxalpha.out
612 @$(CHECKOUT) $(RUN)/ckpt_uksxalpha.out $(RUN)/ckpt_1uksxalpha.out
613
614.PHONY: checkmbpt
615checkmbpt:
616 @echo Consistency checks on MBPT tests:
617 @$(CHECKOUT) $(RUN)/mbpt_zapt2{v1,v2}.out
618 @$(CHECKOUT) $(RUN)/mbpt_zapt2{v1,v2lb}.out
619 @$(CHECKOUT) $(RUN)/mbpt_opt12{v1,v2}.out
620 @$(CHECKOUT) $(RUN)/mbpt_opt12{v1,v2lb}.out
621 @$(CHECKOUT) $(RUN)/mbpt_opt22{v1,v2}.out
622 @$(CHECKOUT) $(RUN)/mbpt_opt22{v1,v2lb}.out
623 @$(CHECKOUT) $(RUN)/mbpt_mp2{v1,v2}.out
624 @$(CHECKOUT) $(RUN)/mbpt_mp2{v1,v2lb}.out
625 @$(CHECKOUT) $(RUN)/mbpt_mp2{v1,mem}.out
626 @$(CHECKOUT) $(RUN)/mbpt_mp2{v1,mem_c1}.out
627 @$(CHECKOUT) $(RUN)/mbpt_mp2{v1,mem_auto}.out
628 @$(CHECKOUT) $(RUN)/mbpt_mp2r12_ne2{,_posix}.out
629 @$(CHECKOUT) $(RUN)/mbpt_mp2r12_ne2{,_multipass}.out
630
631.PHONY: checkdft
632checkdft:
633 @echo Consistency checks on DFT tests:
634 for mol in h2 lih beh2 b2h6 nh3 ch4 c2h4 c2h2 h2o hf \
635 nah mgh2 alh sih2 ph3 h2s hcl; \
636 do (\
637 $(CHECKOUT) $(RUN)/dft_$${mol}hfs{ultrafine,}631gs*.out \
638 ); done
639
640.PHONY: checksymm1
641checksymm1:
642 @echo Consistency checks on symmetry test series 1:
643 @for b in sto3g; \
644 do (\
645 $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}ci}.out;\
646 $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}c2}.out;\
647 $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}cs}.out;\
648 $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}c2v}.out;\
649 $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}d2h}.out;\
650 $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}ci}.out;\
651 $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}c2}.out;\
652 $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}cs}.out;\
653 $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}c2v}.out;\
654 $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}d2h}.out;\
655 $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}ci}.out;\
656 $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}c2}.out;\
657 $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}cs}.out;\
658 $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}c2v}.out;\
659 $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}d2h}.out;\
660 $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}ci}.out;\
661 $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}c2}.out;\
662 $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}cs}.out;\
663 $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}c2v}.out;\
664 $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}d2h}.out;\
665 ); done
666
667.PHONY: checksymm2
668checksymm2:
669 @echo Consistency checks on symmetry test series 2:
670 @for b in ccpvdz ccpvtz ccpvqz ccpv5z; \
671 do (\
672 $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}ci}.out;\
673 $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}c2}.out;\
674 $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}cs}.out;\
675 $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}c2v}.out;\
676 $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}d2h}.out;\
677 $(CHECKOUT) $(RUN)/symm2_{c2h2nsscf$${b}auto,c2h2scf$${b}c1}.out;\
678 $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}ci}.out;\
679 $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}c2}.out;\
680 $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}cs}.out;\
681 $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}c2v}.out;\
682 $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}d2h}.out;\
683 ); done
684
685.PHONY: checksymm3
686checksymm3:
687 @for o in $(SYMM3OUTPUTS); \
688 do ( \
689 expect=`echo $${o}|sed 's/^.*symm3_.*_\(.*\)_.*$$/\1/'`; \
690 actual=`grep 'g point g' $${o}|sed 's/^.*to \(.*\)$$/\1/'`; \
691 echo $${o}: expected $${expect} got $${actual}; \
692 ); done
693
694# check all outputs in the ref directory with outputs in the run directory
695.PHONY: check
696check:
697 @echo Comparing outputs in run and ref directories:
698 $(CHECKOUT) -d $(REF) $(RUN)
699
700# Check all outputs files defined in this makefile in the ref directory
701# with those in the run directory. This will break on some platforms
702# since a very long argument list is used.
703.PHONY: fastcheck
704checkall:
705 @echo Comparing outputs in run and ref directories:
706 $(CHECKOUT) -r $(SRCDIR)/ref $(ALLOUTPUTS)
707
708.PHONY: diff
709diff:
710 -diff -ur $(REF) $(RUN)
711
712##############################################################################
713
714$(RUN):
715 mkdir -p $(RUN)
716
717$(INP):
718 mkdir -p $(INP)
719
720$(INP)/ckpt_%.in: ckpt/ckpt_%.in
721 @mkdir -p $(INP)
722 /bin/cp $< $@
723
724$(INP)/ckpt_0clks%.qci: ckpt/energy.qci
725 @mkdir -p $(INP)
726 /bin/cp $< $@
727
728$(INP)/ckpt_1clks%.qci: ckpt/gradient.qci
729 @mkdir -p $(INP)
730 /bin/cp $< $@
731
732$(INP)/ckpt_clks%.qci: ckpt/gradient.qci
733 @mkdir -p $(INP)
734 /bin/cp $< $@
735
736$(INP)/ckpt_0hsosks%.qci: ckpt/energy.qci
737 @mkdir -p $(INP)
738 /bin/cp $< $@
739
740$(INP)/ckpt_1hsosks%.qci: ckpt/gradient.qci
741 @mkdir -p $(INP)
742 /bin/cp $< $@
743
744$(INP)/ckpt_hsosks%.qci: ckpt/gradient.qci
745 @mkdir -p $(INP)
746 /bin/cp $< $@
747
748$(INP)/ckpt_0uks%.qci: ckpt/energy.qci
749 @mkdir -p $(INP)
750 /bin/cp $< $@
751
752$(INP)/ckpt_1uks%.qci: ckpt/gradient.qci
753 @mkdir -p $(INP)
754 /bin/cp $< $@
755
756$(INP)/ckpt_uks%.qci: ckpt/gradient.qci
757 @mkdir -p $(INP)
758 /bin/cp $< $@
759
760$(INP)/ckpt_%.qci: ckpt/ckpt_%.qci
761 @mkdir -p $(INP)
762 /bin/cp $< $@
763
764$(INP)/mbpt_%.in: mbpt/mbpt_%.in
765 @mkdir -p $(INP)
766 /bin/cp $< $@
767
768$(INP)/mbpt_%.qci: mbpt/mbpt_%.qci
769 @mkdir -p $(INP)
770 /bin/cp $< $@
771
772$(INP)/methods_%.in: methods/%.in
773 @mkdir -p $(INP)
774 /bin/cp $< $@
775
776$(INP)/methods_%.qci: methods/%.qci
777 @mkdir -p $(INP)
778 /bin/cp $< $@
779
780$(INP)/input_%.in: input/%.in
781 @mkdir -p $(INP)
782 /bin/cp $< $@
783
784$(INP)/input_%opt.qci:
785 @mkdir -p $(INP)
786 (echo "method: generic"; echo "optimize: yes") > $@
787
788$(INP)/input_%.qci:
789 @mkdir -p $(INP)
790 (echo "method: generic"; echo "optimize: no") > $@
791
792##############################################################################
793
794.PHONY: clean
795clean: check_clean
796 /bin/rm stamp-*;
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