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reversing loops in HF

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This commit is contained in:
Pierre-Francois Loos 2022-12-10 09:03:28 +01:00
parent b450829846
commit e41097e8c2
3 changed files with 15 additions and 15 deletions
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2
src/CC/CCGW.f90
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@ -263,7 +263,7 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
t_2h1p(:,:,:,:) = t_2h1p(:,:,:,:) - r_2h1p(:,:,:,:)/delta_2h1p(:,:,:,:)
t_2p1h(:,:,:,:) = t_2p1h(:,:,:,:) - r_2p1h(:,:,:,:)/delta_2p1h(:,:,:,:)
! Compute correlation energy
! Compute self-energy
SigGW(:,:) = 0d0

4
src/HF/density_matrix.f90
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@ -19,9 +19,9 @@ subroutine density_matrix(nBas,ON,c,P)
P(:,:) = 0d0
do mu=1,nBas
do nu=1,nBas
do i=1,nBas
do nu=1,nBas
do mu=1,nBas
P(mu,nu) = P(mu,nu) + 2d0*ON(i)*c(mu,i)*c(nu,i)
enddo
enddo

2
src/HF/dipole_moment.f90
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@ -42,8 +42,8 @@ subroutine dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
! Electronic part
do mu=1,nBas
do nu=1,nBas
do mu=1,nBas
dipole(ixyz) = dipole(ixyz) - P(mu,nu)*dipole_int(mu,nu,ixyz)
enddo
enddo