Verified Commit a642d080 authored by Jellby's avatar Jellby

Tighten threshold in tests

Tests 366 and 381 failed on PGI (difference of 1.02e-8 in an energy).
Try to make them more robust by tightening the convergence threshold.
parent 9bff4109
Pipeline #62740005 (#1867) passed with stages
in 7 minutes and 46 seconds
......@@ -35,7 +35,7 @@ CiRoot
3 3 1
LumOrb
Iter = 20 100
THRS = 1.0d-9 1.0d-5 1.0d-5
THRS = 1.0d-9 1.0d-6 1.0d-6
OrbListing = All; OrbAppear = Full
********************************************************************************
......@@ -1903,9 +1903,9 @@ CL 0.0000000000 -2.1285244493 0.0000000000
>>FILE checkfile
* This file is autogenerated:
* Molcas version 18.09-531-ge0632f48
* Molcas version 18.09-534-g9bff4109
* Linux serrano 3.13.0-162-generic #212-Ubuntu SMP Mon Oct 29 12:08:50 UTC 2018 x86_64 x86_64 x86_64 GNU/Linux
* Mon May 20 16:50:28 2019
* Wed May 22 14:49:15 2019
*
#>> 1
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......@@ -1918,75 +1918,75 @@ CL 0.0000000000 -2.1285244493 0.0000000000
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#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="23.153245051475"/5
#> E_MSPT2[0]="-3498.571185854238"/8
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>>EOF
......@@ -35,7 +35,7 @@ CiRoot
3 3 1
LumOrb
Iter = 20 100
THRS = 1.0d-9 1.0d-5 1.0d-5
THRS = 1.0d-9 1.0d-6 1.0d-6
OrbListing = All; OrbAppear = Full
********************************************************************************
......@@ -1904,9 +1904,9 @@ CL 0.0000000000 -2.1285244493 0.0000000000
>>FILE checkfile
* This file is autogenerated:
* Molcas version 18.09-531-ge0632f48
* Molcas version 18.09-534-g9bff4109
* Linux serrano 3.13.0-162-generic #212-Ubuntu SMP Mon Oct 29 12:08:50 UTC 2018 x86_64 x86_64 x86_64 GNU/Linux
* Mon May 20 16:50:28 2019
* Wed May 22 14:49:15 2019
*
#>> 1
#> POTNUC="765.331728547360"/12
......@@ -1919,75 +1919,75 @@ CL 0.0000000000 -2.1285244493 0.0000000000
#> SEWARD_KINETIC="443.667780968771"/5
#> SEWARD_ATTRACT="-877.874533975936"/5
#>> 3
#> RASSCF_ITER="16"/8
#> E_RASSCF[0]="-3497.201643418311"/8
#> E_RASSCF[1]="-3497.108289829485"/8
#> E_RASSCF[2]="-3496.917400483343"/8
#> RASSCF_ITER="19"/8
#> E_RASSCF[0]="-3497.201643498130"/8
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#> E_RASSCF[2]="-3496.917400241178"/8
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#> MLTPL__1[2]="0.0"/5
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#> MLTPL__2[5]="21.305290124466"/5
#>> 4
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#> MLTPL__2[0]="-11.576610847722"/5
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#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="23.153245051475"/5
#> E_MSPT2[0]="-3498.571185854238"/8
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>>EOF
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