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updated test references for zora and azora
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‎tests/he_azora_scf_lda/reference/he.json

+59-57
Original file line numberDiff line numberDiff line change
@@ -43,10 +43,12 @@
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"multiplicity": 1
4444
},
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"mpi": {
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"bank_size": -1,
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"numerically_exact": false,
4849
"omp_threads": -1,
49-
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50+
"shared_memory_size": 10000,
51+
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5052
},
5153
"mra": {
5254
"basis_order": 6,
@@ -180,7 +182,7 @@
180182
"charge": 0,
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"dipole_moment": {
182184
"dip-1": {
183-
"magnitude": 1.5414130052328172e-12,
185+
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"r_O": [
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@@ -216,28 +218,28 @@
216218
"multiplicity": 1,
217219
"orbital_energies": {
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"energy": [
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"occupation": [
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"scf_energy": {
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"Er_tot": 0.0
@@ -254,17 +256,17 @@
254256
"rsp_calculations": null,
255257
"scf_calculation": {
256258
"initial_energy": {
257-
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"Er_tot": 0.0
@@ -274,94 +276,94 @@
274276
"cycles": [
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{
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"success": true
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},

‎tests/he_azora_scf_lda/reference/he.out

+24-24
Original file line numberDiff line numberDiff line change
@@ -11,10 +11,10 @@
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*** ***
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*** VERSION 1.2.0-alpha ***
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*** ***
14-
*** Git branch azora_all_potentials ***
15-
*** Git commit hash fdae9976706e98637414 ***
16-
*** Git commit author moritzgubler ***
17-
*** Git commit date Tue Oct 22 11:38:42 2024 +0200 ***
14+
*** Git branch text ***
15+
*** Git commit hash 424eb54bef32d3a65379-dirty ***
16+
*** Git commit author gitpeterwind ***
17+
*** Git commit date Tue Mar 11 11:40:04 2025 +0100 ***
1818
*** ***
1919
*** Contact: [email protected] ***
2020
*** ***
@@ -47,10 +47,10 @@ 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 : 0eccd59fbfa419dc6a65-dirty
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Git commit author : gitpeterwind
53-
Git commit date : Thu Feb 15 13:44:31 2024 +0100
53+
Git commit date : Mon Mar 10 14:49:47 2025 +0100
5454

5555
Linear algebra : EIGEN v3.4.0
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Parallelization : MPI/OpenMP (8 threads)
@@ -202,10 +202,10 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
202202
Iter MO residual Total energy Update
203203
---------------------------------------------------------------------------
204204
0 1.000000e+00 -2.806119857939 -2.806120e+00
205-
1 7.083644e-02 -2.833995449106 -2.787559e-02
206-
2 8.304451e-03 -2.834926502680 -9.310536e-04
207-
3 1.609956e-03 -2.834996526943 -7.002426e-05
208-
4 5.919719e-04 -2.835003921656 -7.394712e-06
205+
1 7.082957e-02 -2.834000423490 -2.788057e-02
206+
2 8.326086e-03 -2.834931135267 -9.307118e-04
207+
3 1.620975e-03 -2.834998015698 -6.688043e-05
208+
4 5.992057e-04 -2.835003659740 -5.644043e-06
209209
---------------------------------------------------------------------------
210210
SCF converged in 4 iterations!
211211
===========================================================================
@@ -236,20 +236,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
236236
===========================================================================
237237
Molecular Energy (final)
238238
---------------------------------------------------------------------------
239-
Kinetic energy : (au) 2.767952513094
240-
E-N energy : (au) -6.625820552296
241-
Coulomb energy : (au) 1.996222236422
239+
Kinetic energy : (au) 2.768781940543
240+
E-N energy : (au) -6.626725190706
241+
Coulomb energy : (au) 1.996374521512
242242
Exchange energy : (au) 0.000000000000
243-
X-C energy : (au) -0.973358118876
243+
X-C energy : (au) -0.973434931090
244244
N-N energy : (au) 0.000000000000
245245
---------------------------------------------------------------------------
246-
Electronic energy : (au) -2.835003921656
246+
Electronic energy : (au) -2.835003659740
247247
Nuclear energy : (au) 0.000000000000
248248
---------------------------------------------------------------------------
249-
Total energy : (au) -2.835003921656e+00
250-
: (kcal/mol) -1.778991819845e+03
251-
: (kJ/mol) -7.443301774231e+03
252-
: (eV) -7.714438672107e+01
249+
Total energy : (au) -2.835003659740e+00
250+
: (kcal/mol) -1.778991655490e+03
251+
: (kJ/mol) -7.443301086572e+03
252+
: (eV) -7.714437959398e+01
253253
===========================================================================
254254

255255

@@ -258,9 +258,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
258258
---------------------------------------------------------------------------
259259
n Occ Spin : Epsilon
260260
---------------------------------------------------------------------------
261-
0 2 p : (au) -0.570464666039
261+
0 2 p : (au) -0.570400776105
262262
---------------------------------------------------------------------------
263-
Sum occupied : (au) -1.140929332078
263+
Sum occupied : (au) -1.140801552211
264264
===========================================================================
265265

266266

@@ -269,7 +269,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
269269
---------------------------------------------------------------------------
270270
r_O : 0.000000 0.000000 0.000000
271271
---------------------------------------------------------------------------
272-
Electronic vector : 0.000000 0.000000 0.000000
272+
Electronic vector : -0.000000 0.000000 0.000000
273273
Magnitude : (au) 0.000000
274274
: (Debye) 0.000000
275275
---------------------------------------------------------------------------
@@ -289,7 +289,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
289289
*** ***
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*** Exiting MRChem ***
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*** ***
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*** Wall time : 0h 0m 7s ***
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*** Wall time : 0h 0m 20s ***
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*** ***
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***************************************************************************
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