-
Notifications
You must be signed in to change notification settings - Fork 6
/
Makefile.am
232 lines (190 loc) · 5.88 KB
/
Makefile.am
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
ACLOCAL_AMFLAGS = -I m4
#bin_PROGRAMS = \
# ocaml/qmcchem
# src/MAIN/qmc \
# src/MAIN/qmc_create_walkers \
#
CLEANFILES = \
src/MAIN/qmc_create_walkers \
src/MAIN/qmcchem_info \
src/MAIN/vmc_test \
src/MAIN/qmc \
ocaml/Property.ml \
ocaml/ezfio.ml \
ocaml/qmcchem \
ezfio_config/properties.config
.PHONY: clean-ezfio clean-ocaml clean-irpf90
EZFIO_DIR=$(abs_srcdir)/external/ezfio
IRPF90=$(abs_srcdir)/external/irpf90/bin/irpf90
QMCCHEM_PATH=$(abs_srcdir)
ARCHIVE=$(AR) crs
AM_LIBS=$(EZFIO_DIR)/lib/libezfio_irp.a
LIB=$(AM_LIBS) $(LIBS)
export FC FCFLAGS QMCCHEM_PATH IRPF90_FLAGS ARCHIVE LDFLAGS LIB IRPF90
bin_SCRIPTS = bin/qmcchem \
bin/qmc \
bin/qmc_create_walkers \
bin/qmcchem_info
src/irpf90.make: $(IRPSOURCES)
$(MAKE) -C src irpf90.make
src/MAIN/qmc_create_walkers:src/MAIN/qmc
src/MAIN/qmcchem_info:src/MAIN/qmc
src/MAIN/vmc_test:src/MAIN/qmc
src/MAIN/qmc: $(EZFIO_DIR)/lib/libezfio_irp.a src/irpf90.make
cd src ; $(MAKE) all
src/MAIN/vmc_test: $(EZFIO_DIR)/lib/libezfio_irp.a src/irpf90.make
cd src ; $(MAKE) MAIN/vmc_test
ocaml/ezfio.ml: $(EZFIO_DIR)/Ocaml/ezfio.ml
cp $(EZFIO_DIR)/Ocaml/ezfio.ml ocaml/ezfio.ml
ocaml/Property.ml: src/PROPERTIES/properties_general.irp.f \
src/PROPERTIES/properties.irp.f \
src/PROPERTIES/properties_energy.irp.f \
scripts/create_properties_python.py
bash -c "source $(srcdir)/qmcchemrc ;\
$(srcdir)/scripts/create_properties_python.py"
ocaml/qmcchem: ocaml/Property.ml ocaml/ezfio.ml $(OCAMLSOURCES)
cd ocaml ; $(MAKE)
ezfio_config/properties.config: src/irpf90.make
python3 scripts/create_properties_ezfio.py
$(EZFIO_DIR)/Ocaml/ezfio.ml: $(EZFIO_DIR)/lib/libezfio_irp.a
$(EZFIO_DIR)/config/qmc.config: ezfio_config/qmc.config
cp $(srcdir)/ezfio_config/qmc.config $(EZFIO_DIR)/config/qmc.config
$(EZFIO_DIR)/config/properties.config: ezfio_config/properties.config
cp $(srcdir)/ezfio_config/properties.config $(EZFIO_DIR)/config/properties.config
$(EZFIO_DIR)/lib/libezfio_irp.a: $(EZFIO_DIR)/config/qmc.config $(EZFIO_DIR)/config/properties.config src/irpf90.make
cd $(EZFIO_DIR) ; $(MAKE)
clean-ezfio:
$(MAKE) -C $(EZFIO_DIR) clean
clean-ocaml:
$(MAKE) -C ocaml clean
clean-irpf90:
$(MAKE) -C src clean
distclean-irpf90:
$(MAKE) -C src veryclean
distclean-ezfio:
$(MAKE) -C $(EZFIO_DIR) veryclean
distclean-ocaml:
$(MAKE) -C ocaml clean
distclean-local: distclean-irpf90 distclean-ezfio distclean-ocaml
clean-local: clean-ezfio clean-ocaml clean-irpf90
bin/qmcchem: ocaml/qmcchem
cp ocaml/qmcchem bin/qmcchem
bin/qmc: src/MAIN/qmc
cp src/MAIN/qmc bin/qmc
bin/qmcchem_info: src/MAIN/qmcchem_info
cp src/MAIN/qmcchem_info bin/qmcchem_info
bin/qmc_create_walkers: src/MAIN/qmc_create_walkers
cp src/MAIN/qmc_create_walkers bin/qmc_create_walkers
IRPSOURCES= \
src/det_left.irp.f \
src/electrons.irp.f \
src/hf_density.irp.f \
src/mo_left.irp.f \
src/point.irp.f \
src/pseudo.irp.f \
src/simulation.irp.f \
src/wf.irp.f \
src/det_right.irp.f \
src/ezfio_interface.irp.f \
src/Hpsi.irp.f \
src/mo_point.irp.f \
src/prepare_walkers.irp.f \
src/psi.irp.f \
src/svd.irp.f \
src/wf_left.irp.f \
src/det_useful.irp.f \
src/finish.irp.f \
src/mo.irp.f \
src/nuclei.irp.f \
src/prop_psidet.irp.f \
src/qmckl.irp.f \
src/trexio.irp.f \
src/wf_param.irp.f \
src/AO/ao_axis.irp.f \
src/AO/ao_full.irp.f \
src/AO/ao.irp.f \
src/AO/ao_oneD.irp.f \
src/AO/ao_point.irp.f \
src/AO/ao_utils.irp.f \
src/JASTROW/jastrow_mur.irp.f \
src/JASTROW/jastrow_param.irp.f \
src/JASTROW/jastrow_psi.irp.f \
src/JASTROW/jastrow_simple.irp.f \
src/JASTROW/jastrow_1b.irp.f \
src/JASTROW/jastrow_core.irp.f \
src/JASTROW/jastrow_full.irp.f \
src/JASTROW/jastrow_mu_1b.irp.f \
src/JASTROW/jastrow_muenv.irp.f \
src/JASTROW/jastrow_muenv_useful.irp.f \
src/JASTROW/jastrow_mu.irp.f \
src/JASTROW/jastrow_qmckl.irp.f \
src/MAIN/admc.irp.f \
src/MAIN/SVD_info.irp.f \
src/MAIN/vmc_test.irp.f \
src/MAIN/bench_aos.irp.f \
src/MAIN/bench_mos.irp.f \
src/MAIN/print_he.irp.f \
src/MAIN/print_Jast.irp.f \
src/MAIN/qmcchem_info.irp.f \
src/MAIN/qmc_create_walkers.irp.f \
src/MAIN/qmc.irp.f \
src/SAMPLING/block.irp.f \
src/SAMPLING/brownian_step.irp.f \
src/SAMPLING/dmc_step.irp.f \
src/SAMPLING/fkmc_step.irp.f \
src/SAMPLING/langevin_step.irp.f \
src/SAMPLING/pdmc_step.irp.f \
src/SAMPLING/reconfigure.irp.f \
src/SAMPLING/srmc_step.irp.f \
src/SAMPLING/vmc_step.irp.f \
src/PROPERTIES/properties_tc.irp.f \
src/PROPERTIES/properties_ci.irp.f \
src/PROPERTIES/properties_eJast.irp.f \
src/PROPERTIES/properties_energy.irp.f \
src/PROPERTIES/properties_general.irp.f \
src/PROPERTIES/properties.irp.f \
src/ZMQ/qmc.irp.f \
src/ZMQ/sockets.irp.f \
src/ZMQ/utils.irp.f \
src/ZMQ/worker.irp.f \
src/ZMQ/zmq_ezfio.irp.f \
src/TOOLS/determinant.irp.f \
src/TOOLS/info.irp.f \
src/TOOLS/invert.irp.f \
src/TOOLS/random.irp.f \
src/TOOLS/sort.irp.f \
src/TOOLS/Util.irp.f
OCAMLSOURCES= \
ocaml/Block.ml \
ocaml/Command_line.ml \
ocaml/Command_line.mli \
ocaml/Default.ml \
ocaml/Input.ml \
ocaml/Launcher.ml \
ocaml/Message.ml \
ocaml/QmcMd5.ml \
ocaml/Qmcchem_config.ml \
ocaml/Qmcchem_dataserver.ml \
ocaml/Qmcchem_debug.ml \
ocaml/Qmcchem_edit.ml \
ocaml/Qmcchem_forwarder.ml \
ocaml/Qmcchem_info.ml \
ocaml/Qmcchem_md5.ml \
ocaml/Qmcchem_result.ml \
ocaml/Qmcchem_run.ml \
ocaml/Qmcchem_stop.ml \
ocaml/Qputils.ml \
ocaml/Random_variable.ml \
ocaml/Sample.ml \
ocaml/Sample.mli \
ocaml/Scheduler.ml \
ocaml/Status.ml \
ocaml/String_ext.ml \
ocaml/Time.ml \
ocaml/Watchdog.ml \
ocaml/_tags \
ocaml/c_bindings.c \
ocaml/myocamlbuild.ml \
ocaml/qmcchem.ml \
ocaml/qptypes_generator.ml
EXTRA_DIST= README.md scripts/create_properties_python.py scripts/create_properties_ezfio.py $(OCAMLSOURCES) $(IRPSOURCES)