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update hf_grad_blyp_surface_force test
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-108
lines changed

3 files changed

+110
-108
lines changed

‎tests/hf_grad_blyp_surface_force/reference/hf.json

+49-47
Original file line numberDiff line numberDiff line change
@@ -52,10 +52,12 @@
5252
"multiplicity": 1
5353
},
5454
"mpi": {
55+
"bank_per_node": -1,
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"bank_size": -1,
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"numerically_exact": true,
5758
"omp_threads": -1,
58-
"shared_memory_size": 10000
59+
"shared_memory_size": 10000,
60+
"use_omp_num_threads": false
5961
},
6062
"mra": {
6163
"basis_order": 5,
@@ -176,21 +178,21 @@
176178
"charge": 0,
177179
"dipole_moment": {
178180
"dip-1": {
179-
"magnitude": 1.7198919865413433,
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"magnitude": 1.7062277013424665,
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"vector_nuc": [
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@@ -202,32 +204,32 @@
202204
"geometric_derivative": {
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"geom-1": {
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"electronic": [
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"geometry": [
@@ -251,11 +253,11 @@
251253
"multiplicity": 1,
252254
"orbital_energies": {
253255
"energy": [
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"occupation": [
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@@ -271,20 +273,20 @@
271273
"p",
272274
"p"
273275
],
274-
"sum_occupied": 2.5774002314565028
276+
"sum_occupied": 5.680888029234348
275277
},
276278
"scf_energy": {
277-
"E_ee": 94.6510436080992,
279+
"E_ee": 94.63986905851992,
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"E_eext": 0.0,
279-
"E_el": -87.33167063235598,
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"E_en": -329.7709134337061,
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"E_kin": 163.8699575241591,
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"E_el": -84.28375952895213,
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"E_en": -329.6603919625763,
283+
"E_kin": 166.8378397604974,
282284
"E_next": 0.0,
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"E_nn": 5.2023121410189415,
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"E_nuc": 5.2023121410189415,
285-
"E_tot": -82.12935849133704,
287+
"E_tot": -79.0814473879332,
286288
"E_x": 0.0,
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"E_xc": -16.101076385393156,
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"Er_nuc": 0.0,
290292
"Er_tot": 0.0
@@ -301,17 +303,17 @@
301303
"rsp_calculations": null,
302304
"scf_calculation": {
303305
"initial_energy": {
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"E_tot": -79.0814473879332,
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"E_x": 0.0,
314-
"E_xc": -16.081758330908208,
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"E_xc": -16.101076385393156,
315317
"Er_el": 0.0,
316318
"Er_nuc": 0.0,
317319
"Er_tot": 0.0

‎tests/hf_grad_blyp_surface_force/reference/hf.out

+60-60
Original file line numberDiff line numberDiff line change
@@ -11,10 +11,10 @@
1111
*** ***
1212
*** VERSION 1.2.0-alpha ***
1313
*** ***
14-
*** Git branch surface_forces ***
15-
*** Git commit hash 1dca98fa8c1278b6baef ***
16-
*** Git commit author moritzgubler ***
17-
*** Git commit date Mon Aug 12 12:32:28 2024 +0200 ***
14+
*** Git branch text ***
15+
*** Git commit hash 2d008a5b800d7fb1838e ***
16+
*** Git commit author gitpeterwind ***
17+
*** Git commit date Thu Feb 20 11:35:30 2025 +0100 ***
1818
*** ***
1919
*** Contact: [email protected] ***
2020
*** ***
@@ -47,13 +47,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
4747
---------------------------------------------------------------------------
4848

4949
MRCPP version : 1.6.0-alpha
50-
Git branch : HEAD
51-
Git commit hash : 720133372c9717134c5a
50+
Git branch : merge
51+
Git commit hash : cba8256377a39fbe1bdd
5252
Git commit author : gitpeterwind
53-
Git commit date : Thu Feb 15 13:44:31 2024 +0100
53+
Git commit date : Thu Feb 20 10:17:52 2025 +0100
5454

5555
Linear algebra : EIGEN v3.4.0
56-
Parallelization : MPI/OpenMP (8 threads)
56+
Parallelization : OpenMP (8 threads)
5757

5858
---------------------------------------------------------------------------
5959

@@ -125,11 +125,11 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
125125
---------------------------------------------------------------------------
126126
n Occ Spin : Norm
127127
---------------------------------------------------------------------------
128-
0 2 p : 9.996812789590e-01
129-
1 2 p : 9.998694293756e-01
130-
2 2 p : 9.999998231017e-01
131-
3 2 p : 9.999999836389e-01
132-
4 2 p : 9.999998001090e-01
128+
0 2 p : 9.999841721759e-01
129+
1 2 p : 9.999998855685e-01
130+
2 2 p : 9.999999997972e-01
131+
3 2 p : 9.999741719440e-01
132+
4 2 p : 9.999890982281e-01
133133
===========================================================================
134134

135135

@@ -147,20 +147,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
147147
===========================================================================
148148
Molecular Energy (initial)
149149
---------------------------------------------------------------------------
150-
Kinetic energy : (au) 163.869957524159
151-
E-N energy : (au) -329.770913433706
152-
Coulomb energy : (au) 94.651043608099
150+
Kinetic energy : (au) 166.837839760497
151+
E-N energy : (au) -329.660391962576
152+
Coulomb energy : (au) 94.639869058520
153153
Exchange energy : (au) 0.000000000000
154-
X-C energy : (au) -16.081758330908
154+
X-C energy : (au) -16.101076385393
155155
N-N energy : (au) 5.202312141019
156156
---------------------------------------------------------------------------
157-
Electronic energy : (au) -87.331670632356
157+
Electronic energy : (au) -84.283759528952
158158
Nuclear energy : (au) 5.202312141019
159159
---------------------------------------------------------------------------
160-
Total energy : (au) -8.212935849134e+01
161-
: (kcal/mol) -5.153695055204e+04
162-
: (kJ/mol) -2.156306011097e+05
163-
: (eV) -2.234853696043e+03
160+
Total energy : (au) -7.908144738793e+01
161+
: (kcal/mol) -4.962435745855e+04
162+
: (kJ/mol) -2.076283116066e+05
163+
: (eV) -2.151915809765e+03
164164
===========================================================================
165165

166166

@@ -169,13 +169,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
169169
---------------------------------------------------------------------------
170170
n Occ Spin : Epsilon
171171
---------------------------------------------------------------------------
172-
0 2 p : (au) -16.188995717488
173-
1 2 p : (au) 3.197060696054
174-
2 2 p : (au) 4.744873499611
175-
3 2 p : (au) 4.767570443715
176-
4 2 p : (au) 4.768191193836
172+
0 2 p : (au) -16.004026225807
173+
1 2 p : (au) 4.277122522973
174+
2 2 p : (au) 4.733981539009
175+
3 2 p : (au) 4.764490952076
176+
4 2 p : (au) 5.068875226366
177177
---------------------------------------------------------------------------
178-
Sum occupied : (au) 2.577400231457
178+
Sum occupied : (au) 5.680888029234
179179
===========================================================================
180180

181181

@@ -205,20 +205,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
205205
===========================================================================
206206
Molecular Energy (final)
207207
---------------------------------------------------------------------------
208-
Kinetic energy : (au) 163.869957524159
209-
E-N energy : (au) -329.770913433706
210-
Coulomb energy : (au) 94.651043608099
208+
Kinetic energy : (au) 166.837839760497
209+
E-N energy : (au) -329.660391962576
210+
Coulomb energy : (au) 94.639869058520
211211
Exchange energy : (au) 0.000000000000
212-
X-C energy : (au) -16.081758330908
212+
X-C energy : (au) -16.101076385393
213213
N-N energy : (au) 5.202312141019
214214
---------------------------------------------------------------------------
215-
Electronic energy : (au) -87.331670632356
215+
Electronic energy : (au) -84.283759528952
216216
Nuclear energy : (au) 5.202312141019
217217
---------------------------------------------------------------------------
218-
Total energy : (au) -8.212935849134e+01
219-
: (kcal/mol) -5.153695055204e+04
220-
: (kJ/mol) -2.156306011097e+05
221-
: (eV) -2.234853696043e+03
218+
Total energy : (au) -7.908144738793e+01
219+
: (kcal/mol) -4.962435745855e+04
220+
: (kJ/mol) -2.076283116066e+05
221+
: (eV) -2.151915809765e+03
222222
===========================================================================
223223

224224

@@ -227,13 +227,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
227227
---------------------------------------------------------------------------
228228
n Occ Spin : Epsilon
229229
---------------------------------------------------------------------------
230-
0 2 p : (au) -16.188995717488
231-
1 2 p : (au) 3.197060696054
232-
2 2 p : (au) 4.744873499611
233-
3 2 p : (au) 4.767570443715
234-
4 2 p : (au) 4.768191193836
230+
0 2 p : (au) -16.004026225807
231+
1 2 p : (au) 4.277122522973
232+
2 2 p : (au) 4.733981539009
233+
3 2 p : (au) 4.764490952076
234+
4 2 p : (au) 5.068875226366
235235
---------------------------------------------------------------------------
236-
Sum occupied : (au) 2.577400231457
236+
Sum occupied : (au) 5.680888029234
237237
===========================================================================
238238

239239

@@ -242,36 +242,36 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
242242
---------------------------------------------------------------------------
243243
r_O : 0.000000 0.000000 0.000000
244244
---------------------------------------------------------------------------
245-
Electronic vector : 22.585137 4.622958 -6.451441
246-
Magnitude : (au) 23.939115
247-
: (Debye) 60.847162
245+
Electronic vector : 22.594679 4.619920 -6.462430
246+
Magnitude : (au) 23.950494
247+
: (Debye) 60.876085
248248
---------------------------------------------------------------------------
249249
Nuclear vector : -23.482344 -4.907073 7.890998
250250
Magnitude : (au) 25.254063
251251
: (Debye) 64.189426
252252
---------------------------------------------------------------------------
253-
Total vector : -0.897207 -0.284116 1.439558
254-
Magnitude : (au) 1.719892
255-
: (Debye) 4.371529
253+
Total vector : -0.887665 -0.287154 1.428568
254+
Magnitude : (au) 1.706228
255+
: (Debye) 4.336798
256256
===========================================================================
257257

258258

259259
===========================================================================
260260
Geometric Derivative (geom-1)
261261
---------------------------------------------------------------------------
262-
Total : 0.126052 0.067085 -0.242930
263-
: 0.302538 0.184303 -0.627729
264-
Norm : (au) 0.773915
262+
Total : 0.236111 -0.167129 -0.309697
263+
: 0.382408 0.125284 -0.617711
264+
Norm : (au) 0.850348
265265
---------------------------------------------------------------------------
266-
Nuclear : 0.000000 0.000000 0.000000
267-
: 0.000000 0.000000 0.000000
268-
Norm : (au) 0.000000
266+
Nuclear : -1.568920 -0.494215 2.517339
267+
: 1.568920 0.494215 -2.517339
268+
Norm : (au) 4.252705
269269
---------------------------------------------------------------------------
270-
Electronic : 0.126052 0.067085 -0.242930
271-
: 0.302538 0.184303 -0.627729
272-
Norm : (au) 0.773915
270+
Electronic : 1.805031 0.327086 -2.827036
271+
: -1.186512 -0.368931 1.899628
272+
Norm : (au) 4.063220
273273
---------------------------------------------------------------------------
274-
Est. var. of force error: (au) 4.0925e-01
274+
Est. var. of force error: (au) 4.5541e-01
275275
===========================================================================
276276

277277

@@ -281,7 +281,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
281281
*** ***
282282
*** Exiting MRChem ***
283283
*** ***
284-
*** Wall time : 0h 0m 2s ***
284+
*** Wall time : 0h 0m 5s ***
285285
*** ***
286286
***************************************************************************
287287

‎tests/hf_grad_lda/test

+1-1
Original file line numberDiff line numberDiff line change
@@ -30,7 +30,7 @@ filters = {
3030
E_EN: rel_tolerance(1.0e-6),
3131
E_EE: rel_tolerance(1.0e-6),
3232
E_X: rel_tolerance(1.0e-6),
33-
E_XC: rel_tolerance(1.0e-6),
33+
E_XC: rel_tolerance(5.0e-6),
3434
E_EEXT: rel_tolerance(1.0e-6),
3535
E_NEXT: rel_tolerance(1.0e-6),
3636
E_EL: rel_tolerance(1.0e-6),

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