17
19
$(SRCDIR)/makein.pl
19
21
MAKEIN=$(PERL) -I$(SRCTOPDIR)/lib/perl $(SRCDIR)/makein.pl
22
MAKEINCCA=$(PERL) makeccain.pl
20
23
CHECKOUT=$(PERL) -I$(SRCTOPDIR)/lib/perl $(SRCDIR)/checkout.pl
24
CHECKCCAOUT=$(PERL) $(SRCDIR)/checkccaout.pl
26
########################################################################
27
# need to determine nthreadperproc from MPQCRUN_ARGS, since this determines
28
# whether or not certain tests
30
ALL_MPQCRUN_ARGS:=$(MPQCRUN_ARGS)
32
ifneq ($(filter --nthreadperproc,$(ALL_MPQCRUN_ARGS)),)
33
$(error must use --nthreadperproc=xxx syntax for MPQCRUN_ARGS)
35
MPQCRUN_NTHREADPERPROC:=$(filter --nthreadperproc=%, $(ALL_MPQCRUN_ARGS))
36
MPQCRUN_NTHREADPERPROC:=$(patsubst --nthreadperproc=%, %, $(MPQCRUN_NTHREADPERPROC))
37
MPQCRUN_NTHREADPERPROC:=$(strip $(MPQCRUN_NTHREADPERPROC))
38
ifeq ($(MPQCRUN_NTHREADPERPROC),)
39
MPQCRUN_NTHREADPERPROC=1
42
ifneq ($(filter --integral,$(ALL_MPQCRUN_ARGS)),)
43
$(error must use --integral=xxx syntax for MPQCRUN_ARGS)
45
MPQCRUN_INTEGRAL:=$(filter --integral=%, $(ALL_MPQCRUN_ARGS))
46
MPQCRUN_INTEGRAL:=$(patsubst --integral=%, %, $(MPQCRUN_INTEGRAL))
47
MPQCRUN_INTEGRAL:=$(strip $(MPQCRUN_INTEGRAL))
48
ifeq ($(MPQCRUN_INTEGRAL),)
49
MPQCRUN_INTEGRAL=intv3
52
# Also need to see if --mpqc was specified. If not, then add
54
ifeq ($(filter --mpqc%, $(ALL_MPQCRUN_ARGS)),)
55
ALL_MPQCRUN_ARGS:=--mpqc ../../mpqc $(ALL_MPQCRUN_ARGS)
58
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_MBPTR12),yes)
59
ifeq ($(MPQCRUN_INTEGRAL),cints)
22
64
########################################################################
25
H2OINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(H2OMASTER))
67
H2OINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(H2OMASTER))
26
68
H2OOUTPUTS = $(H2OINPUTS:%.$(INSUF)=%.out)
28
70
H2OMP2MASTER=h2omp2.qci
29
H2OMP2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(H2OMP2MASTER))
71
H2OMP2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(H2OMP2MASTER))
30
72
H2OMP2OUTPUTS = $(H2OMP2INPUTS:%.$(INSUF)=%.out)
32
74
MP2R12MASTER=mp2r12.qci
33
MP2R12INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(MP2R12MASTER))
75
ifeq ($(HAVE_MBPTR12),yes)
76
MP2R12INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(MP2R12MASTER))
34
80
MP2R12OUTPUTS = $(MP2R12INPUTS:%.$(INSUF)=%.out)
36
82
H2OFRQMASTER=h2ofrq.qci
37
H2OFRQINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(H2OFRQMASTER))
83
H2OFRQINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(H2OFRQMASTER))
38
84
H2OFRQOUTPUTS = $(H2OFRQINPUTS:%.$(INSUF)=%.out)
40
86
ORTHOGMASTER=orthog.qci
41
ORTHOGINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(ORTHOGMASTER))
87
ORTHOGINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(ORTHOGMASTER))
42
88
ORTHOGOUTPUTS = $(ORTHOGINPUTS:%.$(INSUF)=%.out)
44
90
BASIS1MASTER=basis1.qci
45
BASIS1INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(BASIS1MASTER))
91
BASIS1INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(BASIS1MASTER))
46
92
BASIS1OUTPUTS = $(BASIS1INPUTS:%.$(INSUF)=%.out)
49
DFTINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(DFTMASTER))
95
DFTINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(DFTMASTER))
50
96
DFTOUTPUTS = $(DFTINPUTS:%.$(INSUF)=%.out)
52
98
BASIS2MASTER=basis2.qci
53
BASIS2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(BASIS2MASTER))
99
BASIS2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(BASIS2MASTER))
54
100
BASIS2OUTPUTS = $(BASIS2INPUTS:%.$(INSUF)=%.out)
57
OPTINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(OPTMASTER))
103
OPTINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(OPTMASTER))
58
104
OPTOUTPUTS = $(OPTINPUTS:%.$(INSUF)=%.out)
59
105
OPTTSMASTER=optts.qci
60
OPTTSINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(OPTTSMASTER))
106
OPTTSINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(OPTTSMASTER))
61
107
OPTTSOUTPUTS = $(OPTTSINPUTS:%.$(INSUF)=%.out)
63
109
SYMM1MASTER=symm1.qci
64
SYMM1INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(SYMM1MASTER))
110
SYMM1INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(SYMM1MASTER))
65
111
SYMM1OUTPUTS = $(SYMM1INPUTS:%.$(INSUF)=%.out)
67
113
SYMM2MASTER=symm2.qci
68
SYMM2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(SYMM2MASTER))
114
SYMM2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(SYMM2MASTER))
69
115
SYMM2OUTPUTS = $(SYMM2INPUTS:%.$(INSUF)=%.out)
71
117
SYMM3MASTER=symm3.qci
72
SYMM3INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(SYMM3MASTER))
118
SYMM3INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(SYMM3MASTER))
73
119
SYMM3OUTPUTS = $(SYMM3INPUTS:%.$(INSUF)=%.out)
75
121
CLSCFMASTER=clscf.qci
76
CLSCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(CLSCFMASTER))
122
CLSCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(CLSCFMASTER))
77
123
CLSCFOUTPUTS = $(CLSCFINPUTS:%.$(INSUF)=%.out)
79
125
USCFMASTER=uscf.qci
80
USCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(USCFMASTER))
126
USCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(USCFMASTER))
81
127
USCFOUTPUTS = $(USCFINPUTS:%.$(INSUF)=%.out)
83
129
HSOSSCFMASTER=hsosscf.qci
84
HSOSSCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(RUN) $(HSOSSCFMASTER))
130
HSOSSCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(HSOSSCFMASTER))
85
131
HSOSSCFOUTPUTS = $(HSOSSCFINPUTS:%.$(INSUF)=%.out)
133
CCAINTV3MASTER=ccaintv3.qci
134
CCACINTSMASTER=ccacints.qci
135
CCAFEIN = $(SRCDIR)/ref/ccafe_h2oscfsto3g $(SRCDIR)/ref/ccafe_h2oscfgradccpvtz
136
ifeq ($(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)
88
149
ckpt_0clscf.in ckpt_0qnewtopt.in ckpt_1zapt2.in ckpt_mp2.in \
89
150
ckpt_0efcopt.in ckpt_1clscf.in ckpt_1qnewtopt.in ckpt_2qnewtopt.in \
116
177
mbpt_mp2v2.in mbpt_opt12v2lb.in mbpt_zapt2v1.in \
117
178
mbpt_mp2v2lb.in mbpt_opt22v1.in mbpt_zapt2v2.in \
118
179
mbpt_mp2mem_mp.in mbpt_mp2v2_mp.in mbpt_mp2mem_c1.in mbpt_mp2mem_auto.in \
119
mbpt_mp2r12_ne2.in mbpt_mp2r12_ne2_posix.in mbpt_mp2r12_ne2_multipass.in mbpt_mp2r12_ne2_tz.in \
120
mbpt_mp2r12_c6h6_multipass.in
121
MBPTINPUTS := $(MBPTINPUTS:%=run/%)
182
ifeq ($(HAVE_MBPTR12),yes)
184
mbpt_mp2r12_ne2.in mbpt_mp2r12_ne2_posix.in \
185
mbpt_mp2r12_ne2_tz.in mbpt_mp2r12_ne2_dyn.in \
186
mbpt_mp2r12_c6h6_multipass.in
187
ifeq ($(MPQCRUN_NTHREADPERPROC),1)
188
MBPTINPUTS += mbpt_mp2r12_ne2_multipass.in
192
MBPTINPUTS := $(MBPTINPUTS:%=$(INP)/%)
122
193
MBPTOUTPUTS = $(MBPTINPUTS:%.$(INSUF)=%.out)
124
195
METHODSINPUTS = \
125
clks_b88.in clks_lsdax.in clks_xa.in clks_blyp.in clks_b3lyp.in \
126
hsosks_b88.in hsosks_lsdax.in hsosks_xa.in hsosks_blyp.in hsosks_b3lyp.in \
127
uks_b88.in uks_lsdax.in uks_xa.in uks_blyp.in uks_b3lyp.in \
128
clhf.in hsoshf.in uhf.in osshf.in tchf.in
129
METHODSINPUTS := $(METHODSINPUTS:%=run/methods_%)
196
clhf.in hsosks_b3lyp.in tchf.in \
197
clks_b3lyp.in hsosks_b88.in uhf.in \
198
clks_b88.in hsosks_blyp.in uks_b3lyp.in \
199
clks_blyp.in hsosks_lsdax.in uks_b88.in \
200
clks_lsdax.in hsosks_xa.in uks_blyp.in \
201
clks_xa.in uks_lsdax.in uks_xa.in \
202
hsoshf.in osshf.in qmmm1.in \
205
ifeq ($(HAVE_MBPTR12),yes)
207
mp2r12ap_+gbc.in mp2r12ap_abs+.in \
208
mp2r12ap_abs.in mp2r12ap_cabs+.in \
209
mp2r12ap_cabs.in mp2r12ap_nogebc.in \
210
mp2r12ap_+ebc.in mp2r12ap_+gbc+ebc.in
213
METHODSINPUTS := $(METHODSINPUTS:%=$(INP)/methods_%)
132
216
rksch2.in uksch2.in uhfch2opt.in rhfch2opt.in hfch2opt.in \
133
217
hfh2ofreq.in ksh2oco.in ksh2o.in hfh2oopt.in \
134
mp2h2o.in mp2r12ah2o.in mp2r12aph2o.in zapt2ch2.in
135
INPUTINPUTS := $(INPUTINPUTS:%=run/input_%)
218
mp2h2o.in zapt2ch2.in
219
ifeq ($(HAVE_MBPTR12),yes)
220
INPUTINPUTS += mp2r12ah2o.in mp2r12aph2o.in
222
INPUTINPUTS := $(INPUTINPUTS:%=$(INP)/input_%)
137
224
##############################################################################
226
# cints will not run all test cases. This filter can be used to select
227
# just cases that cints can run
228
CINTSFILTER = $(INP)/mbpt_mp2r12% $(INP)/methods_mp2r12% $(INP)/mp2r12%
139
230
ALLINPUTS = $(METHODSINPUTS) $(H2OINPUTS) $(H2OMP2INPUTS) $(H2OFRQINPUTS) \
140
231
$(MP2R12INPUTS) \
141
232
$(ORTHOGINPUTS) $(BASIS1INPUTS) $(BASIS2INPUTS) \
144
235
$(SYMM1INPUTS) $(SYMM2INPUTS) $(SYMM3INPUTS) \
145
236
$(CKPTINPUTS) $(MBPTINPUTS) \
146
237
$(CLSCFINPUTS) $(USCFINPUTS) $(HSOSSCFINPUTS) \
238
$(INPUTINPUTS) $(CCAINTV3INPUTS) $(CCACINTSINPUTS)
148
239
ALLOUTPUTS = $(ALLINPUTS:%.$(INSUF)=%.out)
241
CHECK0INPUTS := $(H2OINPUTS) $(H2OFRQINPUTS) $(H2OMP2INPUTS) \
242
$(METHODSINPUTS) $(INPUTINPUTS) $(CCAINTV3INPUTS) $(CCACINTSINPUTS)
244
CHECK0BFILTER := %ccpvdz %ccpvtz %ccpvqz %ccpv5z
245
CHECK0BFILTER += %ccpcvdz %ccpcvtz %ccpcvqz %ccpcv5z
246
CHECK0BFILTER += %pc2 %pc3 %pc4
247
CHECK0BFILTER += %6311gss
248
CHECK0FILTER := $(CHECK0BFILTER:%=%d2h) \
249
$(CHECK0BFILTER:%=%c2v) \
250
$(CHECK0BFILTER:%=%c2) \
251
$(CHECK0BFILTER:%=%ci) \
252
$(CHECK0BFILTER:%=%auto) \
253
$(CHECK0BFILTER:%=%cs) \
254
$(CHECK0BFILTER:%=%c1)
255
CHECK0FILTER := $(CHECK0FILTER:%=%.in) \
256
$(CHECK0FILTER:%=%frq.in) \
257
$(CHECK0FILTER:%= %opt.in) \
258
$(CHECK0FILTER:%= %optfrq.in)
259
CHECK0FILTER += $(INP)/basis2_% $(INP)/dft_% $(INP)/symm1_cub%
260
CHECK0FILTER += $(INP)/mbpt_mp2r12_c6h6_multipass.in
261
CHECK0INPUTS := $(filter-out $(CHECK0FILTER),$(CHECK0INPUTS))
262
ifeq ($(MPQCRUN_INTEGRAL),cints)
263
CHECK0INPUTS := $(filter $(CINTSFILTER),$(CHECK0INPUTS))
265
CHECK0OUTPUTS := $(CHECK0INPUTS:%.$(INSUF)=%.out)
267
# @echo CHECK0BFILTER = $(CHECK0BFILTER)
268
# @echo CHECK0FILTER = $(CHECK0FILTER)
269
# @ls -l $(CHECK0INPUTS)
271
CHECK1INPUTS := $(ALLINPUTS)
272
CHECK1BFILTER := %ccpvdz %ccpvtz %ccpvqz %ccpv5z
273
CHECK1BFILTER += %ccpcvdz %ccpcvtz %ccpcvqz %ccpcv5z
274
CHECK1BFILTER += %pc2 %pc3 %pc4
275
CHECK1BFILTER += %6311gss
276
CHECK1FILTER := $(CHECK1BFILTER:%=%d2h) \
277
$(CHECK1BFILTER:%=%c2v) \
278
$(CHECK1BFILTER:%=%c2) \
279
$(CHECK1BFILTER:%=%ci) \
280
$(CHECK1BFILTER:%=%auto) \
281
$(CHECK1BFILTER:%=%cs) \
282
$(CHECK1BFILTER:%=%c1)
283
CHECK1FILTER := $(CHECK1FILTER:%=%.in) \
284
$(CHECK1FILTER:%=%frq.in) \
285
$(CHECK1FILTER:%= %opt.in) \
286
$(CHECK1FILTER:%= %optfrq.in)
287
CHECK1FILTER += $(INP)/basis2_% $(INP)/dft_% $(INP)/symm1_cub%
288
CHECK1FILTER += $(INP)/mbpt_mp2r12_c6h6_multipass.in
289
CHECK1INPUTS := $(filter-out $(CHECK1FILTER),$(CHECK1INPUTS))
290
ifeq ($(MPQCRUN_INTEGRAL),cints)
291
CHECK1INPUTS := $(filter $(CINTSFILTER),$(CHECK1INPUTS))
293
CHECK1OUTPUTS := $(CHECK1INPUTS:%.$(INSUF)=%.out)
295
# @echo CHECK1BFILTER = $(CHECK1BFILTER)
296
# @echo CHECK1FILTER = $(CHECK1FILTER)
297
# @ls -l $(CHECK1INPUTS)
299
CHECK2INPUTS := $(ALLINPUTS)
300
ifeq ($(MPQCRUN_INTEGRAL),cints)
301
CHECK2INPUTS := $(filter $(CINTSFILTER),$(CHECK2INPUTS))
303
CHECK2OUTPUTS := $(CHECK2INPUTS:%.$(INSUF)=%.out)
305
# @ls -l $(CHECK2INPUTS)
150
307
##############################################################################
154
@echo \'make inputs\' to make a run directory containing all inputs
311
@echo \'make check0\' to run and check the small test suite
312
@echo \'make check0_run\' to run the small test suite
313
@echo \'make check0_chk\' to check the small test suite
314
@echo \'make check1\' to run and check the intermediate test suite
315
@echo \'make check1_run\' to run the small test suite
316
@echo \'make check1_chk\' to check the small test suite
317
@echo \'make check2\' to inputs and check the full test suite
318
@echo \'make check2_run\' to run the small test suite
319
@echo \'make check2_chk\' to check the small test suite
320
@echo " For each of the above, MPQCRUN_ARGS=... can be given to"
321
@echo " to control how the jobs are run. If MPQCRUN_ARGS is"
322
@echo " given to checkn_run, then the same MPQCRUN_ARGS must be given"
323
@echo " to the checkn_chk."
324
@echo \'make inputs\' to make a run directory containing all inputs.
325
@echo " This is not needed to run the checks since the"
326
@echo " inputs from the src directory are used. It"
327
@echo " is only for maintainer use."
328
@echo \'make check_clean\' removes output and scratch files from the run directory
329
@echo \'make check_clean_scratch\' removes scratch files from the run directory
330
@echo Deprecated make targets:
155
331
@echo \'make checkrun\' to check outputs of the run directory
156
332
@echo \'make check\' to compare the outputs in run with those in ref
157
333
@echo \'make diff\' to use the diff program to compare outputs
335
.PHONY: check check0 check0_run check0_chk
336
.PHONY: check1 check1_run check1_chk
337
.PHONY: check2 check2_run check2_chk
338
.PHONY: check_clean check_clean_scratch
340
check_clean: check_clean_scratch
341
/bin/rm -f $(RUN)/*.out $(RUN)/*.diff
344
/bin/rm -rf $(RUN)/*.tmp $(RUN)/*.wfn $(RUN)/*.hess $(RUN)/*.results report.txt
348
check0: $(RUN) check0_run check0_chk
350
MPQCRUN = cd run && $(PERL) ../../mpqcrun
351
MPQCRUN_EXTRA_ARGS = --autoout --simpout \
352
--inputprefix $(SRCDIR)/ref/ \
356
$(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CHECK0INPUTS:$(INP)/%=%)
357
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_INTCCA),yes)
358
$(MAKE) checkccafe_run
362
$(CHECKOUT) -r $(SRCDIR)/ref $(CHECK0OUTPUTS:$(INP)/%=$(RUN)/%)
363
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_INTCCA),yes)
364
$(MAKE) checkccafe_chk
367
check1: $(RUN) check1_run check1_chk
370
$(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CHECK1INPUTS:$(INP)/%=%)
373
$(CHECKOUT) -r $(SRCDIR)/ref $(CHECK1OUTPUTS:$(INP)/%=$(RUN)/%)
375
check2: $(RUN) check2_run check2_chk
378
$(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CHECK2INPUTS:$(INP)/%=%)
381
$(CHECKOUT) -r $(SRCDIR)/ref $(CHECK2OUTPUTS:$(INP)/%=$(RUN)/%)
384
$(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CCAINTV3INPUTS:$(INP)/%=%) $(CCACINTSINPUTS:$(INP)/%=%)
385
$(MAKE) checkccafe_run
388
$(CHECKOUT) -r $(SRCDIR)/ref $(CCAINTV3OUTPUTS:$(INP)/%=$(RUN)/%) $(CCACINTSOUTPUTS:$(INP)/%=$(RUN)/%)
389
$(MAKE) checkccafe_chk
392
CCARUN_EXTRA_ARGS = --inputprefix $(SRCDIR)/ref \
393
--outputprefix $(RUN)
394
checkccafe_run: $(RUN) stamp-ccafe
395
$(PERL) $(CCARUN) $(CCARUN_EXTRA_ARGS) $(CCAFEINPUTS)
398
$(CHECKCCAOUT) --refprefix $(SRCDIR)/ref --outputprefix $(RUN) $(CCAFERESULTS)
160
401
inputs:: h2o h2omp2 mp2r12 h2ofrq basis1 basis2 opt optts symm1 symm2 symm3 ckpt mbpt
161
inputs:: methods clscf uscf hsosscf input dft orthog
402
inputs:: methods clscf uscf hsosscf input dft orthog ccacints ccaintv3
221
471
input: $(INPUTINPUTS) $(INPUTINPUTS:%.in=%.qci)
223
stamp-h2o: $(RUN) $(H2OMASTER) $(INPUTGENDEPS)
224
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(H2OMASTER)
473
stamp-h2o: $(INP) $(H2OMASTER) $(INPUTGENDEPS)
474
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(H2OMASTER)
227
stamp-h2omp2: $(RUN) $(H2OMP2MASTER) $(INPUTGENDEPS)
228
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(H2OMP2MASTER)
477
stamp-h2omp2: $(INP) $(H2OMP2MASTER) $(INPUTGENDEPS)
478
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(H2OMP2MASTER)
229
479
touch stamp-h2omp2
231
stamp-mp2r12: $(RUN) $(MP2R12MASTER) $(INPUTGENDEPS)
232
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(MP2R12MASTER)
481
stamp-mp2r12: $(INP) $(MP2R12MASTER) $(INPUTGENDEPS)
482
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(MP2R12MASTER)
233
483
touch stamp-mp2r12
235
stamp-h2ofrq: $(RUN) $(H2OFRQMASTER) $(INPUTGENDEPS)
236
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(H2OFRQMASTER)
485
stamp-h2ofrq: $(INP) $(H2OFRQMASTER) $(INPUTGENDEPS)
486
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(H2OFRQMASTER)
237
487
touch stamp-h2ofrq
239
stamp-orthog: $(RUN) $(ORTHOGMASTER) $(INPUTGENDEPS)
240
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(ORTHOGMASTER)
489
stamp-orthog: $(INP) $(ORTHOGMASTER) $(INPUTGENDEPS)
490
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(ORTHOGMASTER)
241
491
touch stamp-orthog
243
stamp-basis1: $(RUN) $(BASIS1MASTER) $(INPUTGENDEPS)
244
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(BASIS1MASTER)
493
stamp-basis1: $(INP) $(BASIS1MASTER) $(INPUTGENDEPS)
494
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(BASIS1MASTER)
245
495
touch stamp-basis1
247
stamp-dft: $(RUN) $(DFTMASTER) $(INPUTGENDEPS)
248
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(DFTMASTER)
497
stamp-dft: $(INP) $(DFTMASTER) $(INPUTGENDEPS)
498
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(DFTMASTER)
251
stamp-basis2: $(RUN) $(BASIS2MASTER) $(INPUTGENDEPS)
252
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(BASIS2MASTER)
501
stamp-basis2: $(INP) $(BASIS2MASTER) $(INPUTGENDEPS)
502
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(BASIS2MASTER)
253
503
touch stamp-basis2
255
stamp-opt: $(RUN) $(OPTMASTER) $(INPUTGENDEPS)
256
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(OPTMASTER)
505
stamp-opt: $(INP) $(OPTMASTER) $(INPUTGENDEPS)
506
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(OPTMASTER)
259
stamp-optts: $(RUN) $(OPTTSMASTER) $(INPUTGENDEPS)
260
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(OPTTSMASTER)
509
stamp-optts: $(INP) $(OPTTSMASTER) $(INPUTGENDEPS)
510
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(OPTTSMASTER)
261
511
touch stamp-optts
263
stamp-symm1: $(RUN) $(SYMM1MASTER) $(INPUTGENDEPS)
264
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(SYMM1MASTER)
513
stamp-symm1: $(INP) $(SYMM1MASTER) $(INPUTGENDEPS)
514
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(SYMM1MASTER)
265
515
touch stamp-symm1
267
stamp-symm2: $(RUN) $(SYMM2MASTER) $(INPUTGENDEPS)
268
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(SYMM2MASTER)
517
stamp-symm2: $(INP) $(SYMM2MASTER) $(INPUTGENDEPS)
518
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(SYMM2MASTER)
269
519
touch stamp-symm2
271
stamp-symm3: $(RUN) $(SYMM3MASTER) $(INPUTGENDEPS)
272
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(SYMM3MASTER)
521
stamp-symm3: $(INP) $(SYMM3MASTER) $(INPUTGENDEPS)
522
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(SYMM3MASTER)
273
523
touch stamp-symm3
275
stamp-clscf: $(RUN) $(CLSCFMASTER) $(INPUTGENDEPS)
276
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(CLSCFMASTER)
525
stamp-clscf: $(INP) $(CLSCFMASTER) $(INPUTGENDEPS)
526
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(CLSCFMASTER)
277
527
touch stamp-clscf
279
stamp-uscf: $(RUN) $(USCFMASTER) $(INPUTGENDEPS)
280
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(USCFMASTER)
529
stamp-uscf: $(INP) $(USCFMASTER) $(INPUTGENDEPS)
530
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(USCFMASTER)
283
stamp-hsosscf: $(RUN) $(HSOSSCFMASTER) $(INPUTGENDEPS)
284
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(RUN) $(HSOSSCFMASTER)
533
stamp-hsosscf: $(INP) $(HSOSSCFMASTER) $(INPUTGENDEPS)
534
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(HSOSSCFMASTER)
285
535
touch stamp-hsosscf
537
stamp-ccafe: $(INP) $(CCAFEIN)
538
$(MAKEINCCA) --dir $(INP) --scref $(SRCDIR)/ref $(CCAFEIN)
539
for file in $(CCAFEINPUTS); \
541
( $(INSTALL) $(INSTALLFILEOPT) $(INP)/$${file} $(SRCDIR)/ref/$${file} ); \
545
stamp-ccaintv3: $(INP) $(CCAINTV3MASTER) $(INPUTGENDEPS)
546
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(CCAINTV3MASTER)
549
stamp-ccacints: $(INP) $(CCACINTSMASTER) $(INPUTGENDEPS)
550
$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(CCACINTSMASTER)
287
553
##############################################################################
438
$(RUN)/ckpt_%.in: ckpt/ckpt_%.in
442
$(RUN)/ckpt_0clks%.qci: ckpt/energy.qci
446
$(RUN)/ckpt_1clks%.qci: ckpt/gradient.qci
450
$(RUN)/ckpt_clks%.qci: ckpt/gradient.qci
454
$(RUN)/ckpt_0hsosks%.qci: ckpt/energy.qci
458
$(RUN)/ckpt_1hsosks%.qci: ckpt/gradient.qci
462
$(RUN)/ckpt_hsosks%.qci: ckpt/gradient.qci
466
$(RUN)/ckpt_0uks%.qci: ckpt/energy.qci
470
$(RUN)/ckpt_1uks%.qci: ckpt/gradient.qci
474
$(RUN)/ckpt_uks%.qci: ckpt/gradient.qci
478
$(RUN)/ckpt_%.qci: ckpt/ckpt_%.qci
482
$(RUN)/mbpt_%.in: mbpt/mbpt_%.in
486
$(RUN)/mbpt_%.qci: mbpt/mbpt_%.qci
490
$(RUN)/methods_%.in: methods/%.in
494
$(RUN)/methods_%.qci: methods/%.in
498
$(RUN)/input_%.in: input/%.in
502
$(RUN)/input_%opt.qci:
707
$(INP)/ckpt_%.in: ckpt/ckpt_%.in
711
$(INP)/ckpt_0clks%.qci: ckpt/energy.qci
715
$(INP)/ckpt_1clks%.qci: ckpt/gradient.qci
719
$(INP)/ckpt_clks%.qci: ckpt/gradient.qci
723
$(INP)/ckpt_0hsosks%.qci: ckpt/energy.qci
727
$(INP)/ckpt_1hsosks%.qci: ckpt/gradient.qci
731
$(INP)/ckpt_hsosks%.qci: ckpt/gradient.qci
735
$(INP)/ckpt_0uks%.qci: ckpt/energy.qci
739
$(INP)/ckpt_1uks%.qci: ckpt/gradient.qci
743
$(INP)/ckpt_uks%.qci: ckpt/gradient.qci
747
$(INP)/ckpt_%.qci: ckpt/ckpt_%.qci
751
$(INP)/mbpt_%.in: mbpt/mbpt_%.in
755
$(INP)/mbpt_%.qci: mbpt/mbpt_%.qci
759
$(INP)/methods_%.in: methods/%.in
763
$(INP)/methods_%.qci: methods/%.qci
767
$(INP)/input_%.in: input/%.in
771
$(INP)/input_%opt.qci:
504
773
(echo "method: generic"; echo "optimize: yes") > $@
508
777
(echo "method: generic"; echo "optimize: no") > $@
510
$(RUN)/%.out: $(RUN)/%.in
511
(cd $(RUN); $(MPQC) -f `basename $<` >& `basename $@`)
513
779
##############################################################################