PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00
Code Releases Activity

save worf unfoldGF2, still not working ...

Browse Source
This commit is contained in:
Antoine Marie 2023-12-13 17:36:38 +01:00
parent 6e8f1bb81c
commit a259c81fa3
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/GF/ufRG0F02.f90
View File

@ -103,8 +103,8 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
do a=nO+1,nBas-nR
ija = ija + 1
H(1 ,1+ija) = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))/sqrt(2d0)
H(1+ija,1 ) = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))/sqrt(2d0)
H(1 ,1+ija) = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))
H(1+ija,1 ) = (ERI(p,a,i,j))
end do
end do
@ -120,8 +120,8 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
do b=nO+1,nBas-nR
iab = iab + 1
H(1 ,1+n2h1p+iab) = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))/sqrt(2d0)
H(1+n2h1p+iab,1 ) = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))/sqrt(2d0)
H(1 ,1+n2h1p+iab) = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))
H(1+n2h1p+iab,1 ) = (ERI(p,i,a,b))
end do
end do