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UPF-CASINO conversion 

Index mismatch in some cases of upf to casino conversion, reported by Masayuki Ochi. Should fix issue #803
This commit is contained in:
Paolo Giannozzi 2025-07-09 18:18:26 +02:00
parent a9b580fc78
commit 4190b4e8a6
1 changed files with 2 additions and 2 deletions
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upflib/casino_pp.f90
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@ -662,12 +662,12 @@ CONTAINS
!and apply the offset IF they have
IF ( minval(abs(upf_in%chi(:,l))) /= 0 ) THEN
vnl(:,l)= (upf_in%beta(:,l)/(upf_in%chi(:,l)) &
vnl(:,l)= (upf_in%beta(:,i)/(upf_in%chi(:,l)) &
*upf_in%r(:)) + vnl(:,l)
ELSE
WRITE(0,"(A,ES10.3,A)") 'Applying ',offset , ' offset to &
&wavefunction to avoid divide by zero'
vnl(:,l)= (upf_in%beta(:,l)/(upf_in%chi(:,l)+offset) &
vnl(:,l)= (upf_in%beta(:,i)/(upf_in%chi(:,l)+offset) &
*upf_in%r(:)) + vnl(:,l)
ENDIF