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GabrielgerezGabrielgerez
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Fix tests for poisson-boltzmann and linearized pb
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‎tests/h_lpb/reference/h.json

+23-23
Original file line numberDiff line numberDiff line change
@@ -171,7 +171,7 @@
171171
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@@ -207,31 +207,31 @@
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@@ -245,20 +245,20 @@
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},
263263
"success": true
264264
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‎tests/h_lpb/reference/h.out

+26-26
Original file line numberDiff line numberDiff line change
@@ -12,9 +12,9 @@
1212
*** VERSION 1.2.0-alpha ***
1313
*** ***
1414
*** Git branch pb-solvation ***
15-
*** Git commit hash 3b2fad4bcdf6da8df2ec ***
16-
*** Git commit author Gabriel ***
17-
*** Git commit date Wed Apr 26 14:46:52 2023 +0200 ***
15+
*** Git commit hash 38400a4488fa0fc7a966 ***
16+
*** Git commit author Gabriel Gerez ***
17+
*** Git commit date Wed Apr 26 16:04:53 2023 +0200 ***
1818
*** ***
1919
*** Contact: [email protected] ***
2020
*** ***
@@ -177,17 +177,17 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
177177
X-C energy : (au) -0.470703207550
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N-N energy : (au) 0.000000000000
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---------------------------------------------------------------------------
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Reaction energy (el) : (au) -0.354169592181
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Reaction energy (nuc) : (au) 0.183540046657
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Reaction energy (tot) : (au) -0.170629545524
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---------------------------------------------------------------------------
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Electronic energy : (au) -0.799739646602
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Nuclear energy : (au) 0.183500918181
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Electronic energy : (au) -0.799812391930
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Nuclear energy : (au) 0.183540046657
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---------------------------------------------------------------------------
187-
Total energy : (au) -6.162387284204e-01
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: (kcal/mol) -3.866956403684e+02
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: (kJ/mol) -1.617934559301e+03
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: (eV) -1.676871005879e+01
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Total energy : (au) -6.162723452733e-01
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: (kcal/mol) -3.867167352620e+02
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: (kJ/mol) -1.618022820336e+03
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: (eV) -1.676962481995e+01
191191
===========================================================================
192192

193193

@@ -196,9 +196,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
196196
---------------------------------------------------------------------------
197197
n Occ Spin : Epsilon
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---------------------------------------------------------------------------
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Sum occupied : (au) -0.271843323316
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===========================================================================
203203

204204

@@ -234,17 +234,17 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
234234
X-C energy : (au) -0.470703207550
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N-N energy : (au) 0.000000000000
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---------------------------------------------------------------------------
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---------------------------------------------------------------------------
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---------------------------------------------------------------------------
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: (eV) -1.676871005879e+01
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Total energy : (au) -6.162723452733e-01
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: (kJ/mol) -1.618022820336e+03
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: (eV) -1.676962481995e+01
248248
===========================================================================
249249

250250

@@ -253,9 +253,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
253253
---------------------------------------------------------------------------
254254
n Occ Spin : Epsilon
255255
---------------------------------------------------------------------------
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---------------------------------------------------------------------------
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Sum occupied : (au) -0.271843323316
259259
===========================================================================
260260

261261

@@ -284,7 +284,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
284284
*** ***
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*** Exiting MRChem ***
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*** ***
287-
*** Wall time : 0h 0m 8s ***
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*** Wall time : 0h 0m 14s ***
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*** ***
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***************************************************************************
290290

‎tests/h_pb/reference/h.json

+24-24
Original file line numberDiff line numberDiff line change
@@ -63,7 +63,7 @@
6363
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66+
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6969
"print_mpi": false,
@@ -171,7 +171,7 @@
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@@ -207,31 +207,31 @@
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"provenance": {
@@ -245,20 +245,20 @@
245245
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262262
},
263263
"success": true
264264
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‎tests/h_pb/reference/h.out

+26-26
Original file line numberDiff line numberDiff line change
@@ -12,9 +12,9 @@
1212
*** VERSION 1.2.0-alpha ***
1313
*** ***
1414
*** Git branch pb-solvation ***
15-
*** Git commit hash 3b2fad4bcdf6da8df2ec ***
16-
*** Git commit author Gabriel ***
17-
*** Git commit date Wed Apr 26 14:46:52 2023 +0200 ***
15+
*** Git commit hash 38400a4488fa0fc7a966 ***
16+
*** Git commit author Gabriel Gerez ***
17+
*** Git commit date Wed Apr 26 16:04:53 2023 +0200 ***
1818
*** ***
1919
*** Contact: [email protected] ***
2020
*** ***
@@ -177,17 +177,17 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
177177
X-C energy : (au) -0.470703207550
178178
N-N energy : (au) 0.000000000000
179179
---------------------------------------------------------------------------
180-
Reaction energy (el) : (au) -0.353717023629
181-
Reaction energy (nuc) : (au) 0.183308902261
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Reaction energy (tot) : (au) -0.170408121368
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Reaction energy (el) : (au) -0.353742361255
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Reaction energy (nuc) : (au) 0.183321247095
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Reaction energy (tot) : (au) -0.170421114161
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---------------------------------------------------------------------------
184-
Electronic energy : (au) -0.799359823378
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Nuclear energy : (au) 0.183308902261
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Electronic energy : (au) -0.799385161005
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Nuclear energy : (au) 0.183321247095
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---------------------------------------------------------------------------
187-
Total energy : (au) -6.160509211172e-01
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: (kcal/mol) -3.865777895063e+02
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: (kJ/mol) -1.617441471294e+03
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: (eV) -1.676359956172e+01
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Total energy : (au) -6.160639139097e-01
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: (kcal/mol) -3.865859426067e+02
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: (kJ/mol) -1.617475583867e+03
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: (eV) -1.676395311361e+01
191191
===========================================================================
192192

193193

@@ -196,9 +196,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
196196
---------------------------------------------------------------------------
197197
n Occ Spin : Epsilon
198198
---------------------------------------------------------------------------
199-
0 2 p : (au) -0.135469093106
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0 2 p : (au) -0.135494430732
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---------------------------------------------------------------------------
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Sum occupied : (au) -0.270938186212
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Sum occupied : (au) -0.270988861465
202202
===========================================================================
203203

204204

@@ -234,17 +234,17 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
234234
X-C energy : (au) -0.470703207550
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N-N energy : (au) 0.000000000000
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---------------------------------------------------------------------------
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Reaction energy (el) : (au) -0.353717023629
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Reaction energy (tot) : (au) -0.170421114161
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---------------------------------------------------------------------------
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Electronic energy : (au) -0.799359823378
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---------------------------------------------------------------------------
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: (kJ/mol) -1.617475583867e+03
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: (eV) -1.676395311361e+01
248248
===========================================================================
249249

250250

@@ -253,9 +253,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
253253
---------------------------------------------------------------------------
254254
n Occ Spin : Epsilon
255255
---------------------------------------------------------------------------
256-
0 2 p : (au) -0.135469093106
256+
0 2 p : (au) -0.135494430732
257257
---------------------------------------------------------------------------
258-
Sum occupied : (au) -0.270938186212
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Sum occupied : (au) -0.270988861465
259259
===========================================================================
260260

261261

@@ -284,7 +284,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
284284
*** ***
285285
*** Exiting MRChem ***
286286
*** ***
287-
*** Wall time : 0h 0m 5s ***
287+
*** Wall time : 0h 0m 7s ***
288288
*** ***
289289
***************************************************************************
290290

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