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loriabloriab
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ERD: makes ERD accessible with ENABLE_simint=ON, thus revealing how broken the ERD interface is. Remove scf_type localization from scf5 test
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+96
-80
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5 files changed

+96
-80
lines changed

‎doc/sphinxman/source/build_planning.rst‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1323,7 +1323,7 @@ Debugging |PSIfour| has gotten a little confusing now that it's running through
13231323
.. valgrind --suppressions=<file_name>
13241324
.. ```
13251325
..
1326-
.. will run valgrind with the suppression file located on disk at "file_name". Lucky for you, Psi4 comes with such a suppression file at [``$top-level-psi4-dir/lib/valgrind-python.supp``](../blob/master/lib/valgrind-python.supp). This should remove all the boost python errors.
1326+
.. will run valgrind with the suppression file located on disk at "file_name". Lucky for you, Psi4 comes with such a suppression file at [``$top-level-psi4-dir/psi4/share/psi4/scripts/valgrind-python.supp``](../blob/master/psi4/share/psi4/scripts/valgrind-python.supp). This should remove all the python errors.
13271327
..
13281328
.. The other error, boost overflow error arises from ``src/lib/libmints/sieve.cc`` where the inverse
13291329
.. of the complementary error function is being called. The internet seems to claim that this is a

‎psi4/src/psi4/libmints/integral.cc‎

Lines changed: 22 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -277,24 +277,40 @@ OneBodyAOInt* IntegralFactory::electric_field(int deriv)
277277
TwoBodyAOInt* IntegralFactory::erd_eri(int deriv, bool use_shell_pairs)
278278
{
279279
#ifdef USING_simint
280-
if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "SIMINT")
280+
printf("erd_eri: into USING_simint\n");
281+
if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "SIMINT") {
282+
printf("erd_eri: returning INTEGRAL_PACKAGE=SIMINT\n");
281283
return new SimintERI(this, deriv, use_shell_pairs);
282-
#elif defined USING_erd
283-
if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "ERD")
284+
}
285+
#endif
286+
#ifdef USING_erd
287+
printf("erd_eri: into USING_erd\n");
288+
if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "ERD") {
289+
printf("erd_eri: returning INTEGRAL_PACKAGE=ERD\n");
284290
return new ERDERI(this, deriv, use_shell_pairs);
291+
}
285292
#endif
293+
printf("erd_eri: returning libint\n");
286294
return eri(deriv, use_shell_pairs);
287295
}
288296

289297
TwoBodyAOInt* IntegralFactory::eri(int deriv, bool use_shell_pairs)
290298
{
291299
#ifdef USING_simint
292-
if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "SIMINT")
300+
printf("eri: into USING_simint\n");
301+
if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "SIMINT") {
302+
printf("eri: returning INTEGRAL_PACKAGE=SIMINT\n");
293303
return new SimintERI(this, deriv, use_shell_pairs);
294-
#elif defined USING_erd
295-
if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "ERD")
304+
}
305+
#endif
306+
#ifdef USING_erd
307+
printf("eri: into USING_erd\n");
308+
if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "ERD") {
309+
printf("eri: returning INTEGRAL_PACKAGE=ERD\n");
296310
return new ERDERI(this, deriv, use_shell_pairs);
311+
}
297312
#endif
313+
printf("eri: returning libint\n");
298314
return new ERI(this, deriv, use_shell_pairs);
299315
}
300316

‎tests/erd/scf5/input.dat‎

Lines changed: 24 additions & 24 deletions
Original file line numberDiff line numberDiff line change
@@ -45,57 +45,57 @@ set {
4545
print_stdout(' -Singlet RHF:') #TEST
4646
set scf reference rhf
4747

48-
set scf scf_type pk
48+
set scf_type pk
4949
E = energy('scf')
5050
compare_values(Eref_sing_can, E, 6, 'Singlet PK RHF energy') #TEST
5151

52-
set scf scf_type direct
52+
set scf_type direct
5353
E = energy('scf')
5454
compare_values(Eref_sing_can, E, 6, 'Singlet Direct RHF energy') #TEST
5555

56-
set scf scf_type out_of_core
56+
set scf_type out_of_core
5757
E = energy('scf')
5858
compare_values(Eref_sing_can, E, 6, 'Singlet Disk RHF energy') #TEST
5959

60-
set scf scf_type df
60+
set scf_type df
6161
E = energy('scf')
6262
compare_values(Eref_sing_df, E, 6, 'Singlet DF RHF energy') #TEST
6363

6464
print_stdout(' -Singlet UHF:') #TEST
6565
set scf reference uhf
6666

67-
set scf scf_type pk
67+
set scf_type pk
6868
E = energy('scf')
6969
compare_values(Eref_sing_can, E, 6, 'Singlet PK UHF energy') #TEST
7070

71-
set scf scf_type direct
71+
set scf_type direct
7272
E = energy('scf')
7373
compare_values(Eref_sing_can, E, 6, 'Singlet Direct UHF energy') #TEST
7474

75-
set scf scf_type out_of_core
75+
set scf_type out_of_core
7676
E = energy('scf')
7777
compare_values(Eref_sing_can, E, 6, 'Singlet Disk UHF energy') #TEST
7878

79-
set scf scf_type df
79+
set scf_type df
8080
E = energy('scf')
8181
compare_values(Eref_sing_df, E, 6, 'Singlet DF UHF energy') #TEST
8282

8383
print_stdout(' -Singlet CUHF:') #TEST
8484
set scf reference cuhf
8585

86-
set scf scf_type pk
86+
set scf_type pk
8787
E = energy('scf')
8888
compare_values(Eref_sing_can, E, 6, 'Singlet PK CUHF energy') #TEST
8989

90-
set scf scf_type direct
90+
set scf_type direct
9191
E = energy('scf')
9292
compare_values(Eref_sing_can, E, 6, 'Singlet Direct CUHF energy') #TEST
9393

94-
set scf scf_type out_of_core
94+
set scf_type out_of_core
9595
E = energy('scf')
9696
compare_values(Eref_sing_can, E, 6, 'Singlet Disk CUHF energy') #TEST
9797

98-
set scf scf_type df
98+
set scf_type df
9999
E = energy('scf')
100100
compare_values(Eref_sing_df, E, 6, 'Singlet DF CUHF energy') #TEST
101101

@@ -110,19 +110,19 @@ set {
110110
print_stdout(' -Triplet UHF:') #TEST
111111
set scf reference uhf
112112

113-
set scf scf_type pk
113+
set scf_type pk
114114
E = energy('scf')
115115
compare_values(Eref_uhf_can, E, 6, 'Triplet PK UHF energy') #TEST
116116

117-
set scf scf_type direct
117+
set scf_type direct
118118
E = energy('scf')
119119
compare_values(Eref_uhf_can, E, 6, 'Triplet Direct UHF energy') #TEST
120120

121-
set scf scf_type out_of_core
121+
set scf_type out_of_core
122122
E = energy('scf')
123123
compare_values(Eref_uhf_can, E, 6, 'Triplet Disk UHF energy') #TEST
124124

125-
set scf scf_type df
125+
set scf_type df
126126
E = energy('scf')
127127
compare_values(Eref_uhf_df, E, 6, 'Triplet DF UHF energy') #TEST
128128

@@ -131,22 +131,22 @@ clean()
131131
print_stdout(' -Triplet ROHF:') #TEST
132132
set scf reference rohf
133133

134-
set scf scf_type pk
134+
set scf_type pk
135135
E = energy('scf')
136136
compare_values(Eref_rohf_can, E, 6, 'Triplet PK ROHF energy') #TEST
137137
clean()
138138

139-
set scf scf_type direct
139+
set scf_type direct
140140
E = energy('scf')
141141
compare_values(Eref_rohf_can, E, 6, 'Triplet Direct ROHF energy') #TEST
142142
clean()
143143

144-
set scf scf_type out_of_core
144+
set scf_type out_of_core
145145
E = energy('scf')
146146
compare_values(Eref_rohf_can, E, 6, 'Triplet Disk ROHF energy') #TEST
147147
clean()
148148

149-
set scf scf_type df
149+
set scf_type df
150150
E = energy('scf')
151151
compare_values(Eref_rohf_df, E, 6, 'Triplet DF ROHF energy') #TEST
152152

@@ -155,21 +155,21 @@ clean()
155155
print_stdout(' -Triplet CUHF:') #TEST
156156
set scf reference cuhf
157157

158-
set scf scf_type pk
158+
set scf_type pk
159159
E = energy('scf')
160160
compare_values(Eref_rohf_can, E, 6, 'Triplet PK CUHF energy') #TEST
161161
clean()
162162

163-
set scf scf_type direct
163+
set scf_type direct
164164
E = energy('scf')
165165
compare_values(Eref_rohf_can, E, 6, 'Triplet Direct CUHF energy') #TEST
166166
clean()
167167

168-
set scf scf_type out_of_core
168+
set scf_type out_of_core
169169
E = energy('scf')
170170
compare_values(Eref_rohf_can, E, 6, 'Triplet Disk CUHF energy') #TEST
171171
clean()
172172

173-
set scf scf_type df
173+
set scf_type df
174174
E = energy('scf')
175175
compare_values(Eref_rohf_df, E, 6, 'Triplet DF CUHF energy') #TEST

‎tests/scf5/input.dat‎

Lines changed: 24 additions & 24 deletions
Original file line numberDiff line numberDiff line change
@@ -43,57 +43,57 @@ set {
4343
print_stdout(' -Singlet RHF:') #TEST
4444
set scf reference rhf
4545

46-
set scf scf_type pk
46+
set scf_type pk
4747
E = energy('scf')
4848
compare_values(Eref_sing_can, E, 6, 'Singlet PK RHF energy') #TEST
4949

50-
set scf scf_type direct
50+
set scf_type direct
5151
E = energy('scf')
5252
compare_values(Eref_sing_can, E, 6, 'Singlet Direct RHF energy') #TEST
5353

54-
set scf scf_type out_of_core
54+
set scf_type out_of_core
5555
E = energy('scf')
5656
compare_values(Eref_sing_can, E, 6, 'Singlet Disk RHF energy') #TEST
5757

58-
set scf scf_type df
58+
set scf_type df
5959
E = energy('scf')
6060
compare_values(Eref_sing_df, E, 6, 'Singlet DF RHF energy') #TEST
6161

6262
print_stdout(' -Singlet UHF:') #TEST
6363
set scf reference uhf
6464

65-
set scf scf_type pk
65+
set scf_type pk
6666
E = energy('scf')
6767
compare_values(Eref_sing_can, E, 6, 'Singlet PK UHF energy') #TEST
6868

69-
set scf scf_type direct
69+
set scf_type direct
7070
E = energy('scf')
7171
compare_values(Eref_sing_can, E, 6, 'Singlet Direct UHF energy') #TEST
7272

73-
set scf scf_type out_of_core
73+
set scf_type out_of_core
7474
E = energy('scf')
7575
compare_values(Eref_sing_can, E, 6, 'Singlet Disk UHF energy') #TEST
7676

77-
set scf scf_type df
77+
set scf_type df
7878
E = energy('scf')
7979
compare_values(Eref_sing_df, E, 6, 'Singlet DF UHF energy') #TEST
8080

8181
print_stdout(' -Singlet CUHF:') #TEST
8282
set scf reference cuhf
8383

84-
set scf scf_type pk
84+
set scf_type pk
8585
E = energy('scf')
8686
compare_values(Eref_sing_can, E, 6, 'Singlet PK CUHF energy') #TEST
8787

88-
set scf scf_type direct
88+
set scf_type direct
8989
E = energy('scf')
9090
compare_values(Eref_sing_can, E, 6, 'Singlet Direct CUHF energy') #TEST
9191

92-
set scf scf_type out_of_core
92+
set scf_type out_of_core
9393
E = energy('scf')
9494
compare_values(Eref_sing_can, E, 6, 'Singlet Disk CUHF energy') #TEST
9595

96-
set scf scf_type df
96+
set scf_type df
9797
E = energy('scf')
9898
compare_values(Eref_sing_df, E, 6, 'Singlet DF CUHF energy') #TEST
9999

@@ -108,19 +108,19 @@ set {
108108
print_stdout(' -Triplet UHF:') #TEST
109109
set scf reference uhf
110110

111-
set scf scf_type pk
111+
set scf_type pk
112112
E = energy('scf')
113113
compare_values(Eref_uhf_can, E, 6, 'Triplet PK UHF energy') #TEST
114114

115-
set scf scf_type direct
115+
set scf_type direct
116116
E = energy('scf')
117117
compare_values(Eref_uhf_can, E, 6, 'Triplet Direct UHF energy') #TEST
118118

119-
set scf scf_type out_of_core
119+
set scf_type out_of_core
120120
E = energy('scf')
121121
compare_values(Eref_uhf_can, E, 6, 'Triplet Disk UHF energy') #TEST
122122

123-
set scf scf_type df
123+
set scf_type df
124124
E = energy('scf')
125125
compare_values(Eref_uhf_df, E, 6, 'Triplet DF UHF energy') #TEST
126126

@@ -129,22 +129,22 @@ clean()
129129
print_stdout(' -Triplet ROHF:') #TEST
130130
set scf reference rohf
131131

132-
set scf scf_type pk
132+
set scf_type pk
133133
E = energy('scf')
134134
compare_values(Eref_rohf_can, E, 6, 'Triplet PK ROHF energy') #TEST
135135
clean()
136136

137-
set scf scf_type direct
137+
set scf_type direct
138138
E = energy('scf')
139139
compare_values(Eref_rohf_can, E, 6, 'Triplet Direct ROHF energy') #TEST
140140
clean()
141141

142-
set scf scf_type out_of_core
142+
set scf_type out_of_core
143143
E = energy('scf')
144144
compare_values(Eref_rohf_can, E, 6, 'Triplet Disk ROHF energy') #TEST
145145
clean()
146146

147-
set scf scf_type df
147+
set scf_type df
148148
E = energy('scf')
149149
compare_values(Eref_rohf_df, E, 6, 'Triplet DF ROHF energy') #TEST
150150

@@ -153,21 +153,21 @@ clean()
153153
print_stdout(' -Triplet CUHF:') #TEST
154154
set scf reference cuhf
155155

156-
set scf scf_type pk
156+
set scf_type pk
157157
E = energy('scf')
158158
compare_values(Eref_rohf_can, E, 6, 'Triplet PK CUHF energy') #TEST
159159
clean()
160160

161-
set scf scf_type direct
161+
set scf_type direct
162162
E = energy('scf')
163163
compare_values(Eref_rohf_can, E, 6, 'Triplet Direct CUHF energy') #TEST
164164
clean()
165165

166-
set scf scf_type out_of_core
166+
set scf_type out_of_core
167167
E = energy('scf')
168168
compare_values(Eref_rohf_can, E, 6, 'Triplet Disk CUHF energy') #TEST
169169
clean()
170170

171-
set scf scf_type df
171+
set scf_type df
172172
E = energy('scf')
173173
compare_values(Eref_rohf_df, E, 6, 'Triplet DF CUHF energy') #TEST

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