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ok with pCCD for now

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This commit is contained in:
Pierre-Francois Loos 2024-09-03 11:39:57 +02:00
parent 4cfe6ddb39
commit bbbf50e146
1 changed files with 10 additions and 3 deletions
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13
src/CC/pCCD.f90
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@ -182,8 +182,6 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
CvgAmp = 1d0 CvgAmp = 1d0
nItAmp = 0 nItAmp = 0
ECC = ERHF
EcCC = 0d0
n_diis = 0 n_diis = 0
t2(:,:) = 0d0 t2(:,:) = 0d0
@ -216,7 +214,7 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
t2(:,:) = t2(:,:) - 0.5d0*r2(:,:)/delta_OV(:,:) t2(:,:) = t2(:,:) - 0.5d0*r2(:,:)/delta_OV(:,:)
! Compute correlation energy ! Compute correlation energy from t amplitudes
EcCC = 0d0 EcCC = 0d0
do i=1,O do i=1,O
@ -299,6 +297,15 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
! Update amplitudes ! Update amplitudes
z2(:,:) = z2(:,:) - 0.5d0*r2(:,:)/delta_OV(:,:) z2(:,:) = z2(:,:) - 0.5d0*r2(:,:)/delta_OV(:,:)
! Compute correlation energy
EcCC = 0d0
do i=1,O
do a=1,V
EcCC = EcCC + OOVV(i,a)*z2(i,a)
end do
end do
! DIIS extrapolation ! DIIS extrapolation