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small commit fixing a division by zero and a test that didnt pass
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@fsmoncadaa
fsmoncadaa committed Nov 4, 2024
1 parent 76f9422 commit e446f2a
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Showing 2 changed files with 2 additions and 2 deletions.
2 changes: 1 addition & 1 deletion src/scf/Convergence.f90
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Expand Up @@ -473,7 +473,7 @@ subroutine Convergence_dampingMethod( this )
!!********************************************************************************************

if ( fockAndDensityEffect <= densityEffect &
.or. abs(fockAndDensityEffect+densityEffect) .lt. CONTROL_instance%DOUBLE_ZERO_THRESHOLD ) then
.or. abs(fockAndDensityEffect) .lt. CONTROL_instance%DOUBLE_ZERO_THRESHOLD ) then

this%initialFockMatrix%values = this%newFockMatrixPtr%values
this%initialDensityMatrix%values = this%newDensityMatrixPtr%values
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2 changes: 1 addition & 1 deletion test/HemuH-CUSTOM_BASIS.py
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Expand Up @@ -49,7 +49,7 @@
checkArray[0]=1
elif species == "H_1":
checkArray[1]=1
elif species == "U-":
elif species == "MUON":
checkArray[2]=1
elif species == "HE_4":
checkArray[3]=1
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1 comment on commit e446f2a

@jacharrym
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@fsmoncadaa
Is it possible that the small change in SCF is slightly affecting the converged orbitals? maybe the error in quadrupole test is just because the differences are magnified.
I think you can increase the tolerance in the failing test

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