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

+57-59
Original file line numberDiff line numberDiff line change
@@ -43,12 +43,10 @@
4343
"multiplicity": 1
4444
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4545
"mpi": {
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"bank_size": -1,
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"numerically_exact": false,
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"omp_threads": -1,
50-
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51-
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49+
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5250
},
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"mra": {
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"basis_order": 6,
@@ -182,7 +180,7 @@
182180
"charge": 0,
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"dipole_moment": {
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"dip-1": {
185-
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183+
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"r_O": [
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@@ -218,28 +216,28 @@
218216
"multiplicity": 1,
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"orbital_energies": {
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"energy": [
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@@ -256,17 +254,17 @@
256254
"rsp_calculations": null,
257255
"scf_calculation": {
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"initial_energy": {
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@@ -276,94 +274,94 @@
276274
"cycles": [
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{
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"success": true
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},

‎tests/he_azora_scf_lda/reference/he.out

+37-37
Original file line numberDiff line numberDiff line change
@@ -11,10 +11,10 @@
1111
*** ***
1212
*** VERSION 1.2.0-alpha ***
1313
*** ***
14-
*** Git branch text ***
15-
*** Git commit hash 20e53b0ebebbbed503cb-dirty ***
16-
*** Git commit author gitpeterwind ***
17-
*** Git commit date Thu Feb 20 16:31:25 2025 +0100 ***
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 ***
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 : merge
51-
Git commit hash : d82d0d16fbefc341d12f
50+
Git branch : HEAD
51+
Git commit hash : 720133372c9717134c5a
5252
Git commit author : gitpeterwind
53-
Git commit date : Thu Feb 20 16:02:13 2025 +0100
53+
Git commit date : Thu Feb 15 13:44:31 2024 +0100
5454

5555
Linear algebra : EIGEN v3.4.0
5656
Parallelization : MPI/OpenMP (8 threads)
@@ -125,7 +125,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
125125
---------------------------------------------------------------------------
126126
n Occ Spin : Norm
127127
---------------------------------------------------------------------------
128-
0 2 p : 9.999999998815e-01
128+
0 2 p : 9.999999998814e-01
129129
===========================================================================
130130

131131

@@ -143,20 +143,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
143143
===========================================================================
144144
Molecular Energy (initial)
145145
---------------------------------------------------------------------------
146-
Kinetic energy : (au) 2.747458359917
147-
E-N energy : (au) -6.595324588139
148-
Coulomb energy : (au) 2.026300770014
146+
Kinetic energy : (au) 2.747077263833
147+
E-N energy : (au) -6.595209258135
148+
Coulomb energy : (au) 2.026267361549
149149
Exchange energy : (au) 0.000000000000
150-
X-C energy : (au) -0.984270397245
150+
X-C energy : (au) -0.984255225187
151151
N-N energy : (au) 0.000000000000
152152
---------------------------------------------------------------------------
153-
Electronic energy : (au) -2.805835855454
153+
Electronic energy : (au) -2.806119857939
154154
Nuclear energy : (au) 0.000000000000
155155
---------------------------------------------------------------------------
156-
Total energy : (au) -2.805835855454e+00
157-
: (kcal/mol) -1.760688581963e+03
158-
: (kJ/mol) -7.366721026933e+03
159-
: (eV) -7.635068320559e+01
156+
Total energy : (au) -2.806119857939e+00
157+
: (kcal/mol) -1.760866796213e+03
158+
: (kJ/mol) -7.367466675357e+03
159+
: (eV) -7.635841130692e+01
160160
===========================================================================
161161

162162

@@ -165,9 +165,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
165165
---------------------------------------------------------------------------
166166
n Occ Spin : Epsilon
167167
---------------------------------------------------------------------------
168-
0 2 p : (au) -0.542671925010
168+
0 2 p : (au) -0.542683110301
169169
---------------------------------------------------------------------------
170-
Sum occupied : (au) -1.085343850019
170+
Sum occupied : (au) -1.085366220603
171171
===========================================================================
172172

173173

@@ -201,11 +201,11 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
201201
===========================================================================
202202
Iter MO residual Total energy Update
203203
---------------------------------------------------------------------------
204-
0 1.000000e+00 -2.805835855454 -2.805836e+00
205-
1 7.083355e-02 -2.833681787714 -2.784593e-02
206-
2 8.325327e-03 -2.834592005879 -9.102182e-04
207-
3 1.620547e-03 -2.834653697920 -6.169204e-05
208-
4 5.990054e-04 -2.834657110948 -3.413028e-06
204+
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
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) 2.769128461359
240-
E-N energy : (au) -6.626725160101
241-
Coulomb energy : (au) 1.996374516098
239+
Kinetic energy : (au) 2.767952513094
240+
E-N energy : (au) -6.625820552296
241+
Coulomb energy : (au) 1.996222236422
242242
Exchange energy : (au) 0.000000000000
243-
X-C energy : (au) -0.973434928303
243+
X-C energy : (au) -0.973358118876
244244
N-N energy : (au) 0.000000000000
245245
---------------------------------------------------------------------------
246-
Electronic energy : (au) -2.834657110948
246+
Electronic energy : (au) -2.835003921656
247247
Nuclear energy : (au) 0.000000000000
248248
---------------------------------------------------------------------------
249-
Total energy : (au) -2.834657110948e+00
250-
: (kcal/mol) -1.778774192840e+03
251-
: (kJ/mol) -7.442391222843e+03
252-
: (eV) -7.713494952094e+01
249+
Total energy : (au) -2.835003921656e+00
250+
: (kcal/mol) -1.778991819845e+03
251+
: (kJ/mol) -7.443301774231e+03
252+
: (eV) -7.714438672107e+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) -0.570400778361
261+
0 2 p : (au) -0.570464666039
262262
---------------------------------------------------------------------------
263-
Sum occupied : (au) -1.140801556723
263+
Sum occupied : (au) -1.140929332078
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
*** ***
290290
*** Exiting MRChem ***
291291
*** ***
292-
*** Wall time : 0h 0m 20s ***
292+
*** Wall time : 0h 0m 7s ***
293293
*** ***
294294
***************************************************************************
295295

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