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Adding two missing MPICH tests
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JanosJiri committed Nov 7, 2024
1 parent d34d1d9 commit f0a3947
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2 changes: 1 addition & 1 deletion tests/TERAPI-SH-S0/input.in
Original file line number Diff line number Diff line change
Expand Up @@ -38,6 +38,6 @@ PopThr=0.001, ! minimum population of either state, for which we compu
EnergyDifThr=0.50, ! maximum energy difference between two consecutive steps
EnergyDriftThr=0.50, ! maximum energy drift from initial total energy
substep=100, ! number of substeps for solving ESCH
inac=2 ! Don't calculate NACME
couplings='none', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none'
nohop=0 ! Turn off surface hopping
/
2 changes: 1 addition & 1 deletion tests/TERAPI-SH-S0/input.in2
Original file line number Diff line number Diff line change
Expand Up @@ -39,6 +39,6 @@ PopThr=0.001, ! minimum population of either state, for which we compu
EnergyDifThr=0.50, ! maximum energy difference between two consecutive steps
EnergyDriftThr=0.50, ! maximum energy drift from initial total energy
substep=100, ! number of substeps for solving ESCH
inac=2 ! Don't calculate NACME
couplings='none', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none'
nohop=0 ! Turn off surface hopping
/

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