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ok with pCCD for now

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This commit is contained in:
Pierre-Francois Loos 2024-09-03 11:35:21 +02:00
parent 348577f72a
commit 4cfe6ddb39
3 changed files with 7 additions and 5 deletions
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2
src/CC/pCCD.f90
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@ -109,7 +109,7 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
CvgOrb = 1d0 CvgOrb = 1d0
nItOrb = 0 nItOrb = 0
EOld = ECC EOld = ERHF
write(*,*) write(*,*)
write(*,*)'---------------------------------------' write(*,*)'---------------------------------------'

8
src/CC/pCCD_orbital_gradient.f90
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@ -20,7 +20,7 @@ subroutine pCCD_orbital_gradient(O,V,N,Np,h,ERI_MO,rdm1,rdm2,grad)
integer :: p,q,r,s,t integer :: p,q,r,s,t
integer :: pq integer :: pq
logical,parameter :: debug = .true. logical,parameter :: debug = .false.
! Output variables ! Output variables
@ -37,13 +37,15 @@ subroutine pCCD_orbital_gradient(O,V,N,Np,h,ERI_MO,rdm1,rdm2,grad)
pq = pq + 1 pq = pq + 1
do r=1,N do r=1,N
grad(pq) = grad(pq) + h(r,p)*rdm1(r,q) - h(q,r)*rdm1(p,r) grad(pq) = grad(pq) + h(r,p)*rdm1(r,q) - h(q,r)*rdm1(p,r) &
- h(r,q)*rdm1(r,p) + h(p,r)*rdm1(q,r)
end do end do
do r=1,N do r=1,N
do s=1,N do s=1,N
do t=1,N do t=1,N
grad(pq) = grad(pq) + (ERI_MO(r,s,p,t)*rdm2(r,s,q,t) - ERI_MO(q,t,r,s)*rdm2(p,t,r,s)) grad(pq) = grad(pq) + (ERI_MO(r,s,p,t)*rdm2(r,s,q,t) - ERI_MO(q,t,r,s)*rdm2(p,t,r,s)) &
- (ERI_MO(r,s,q,t)*rdm2(r,s,p,t) - ERI_MO(p,t,r,s)*rdm2(q,t,r,s))
end do end do
end do end do
end do end do

2
src/CC/pCCD_orbital_hessian.f90
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@ -20,7 +20,7 @@ subroutine pCCD_orbital_hessian(O,V,N,Np,h,ERI_MO,rdm1,rdm2,hess)
integer :: p,q,r,s,t,u,w integer :: p,q,r,s,t,u,w
integer :: pq,rs integer :: pq,rs
logical,parameter :: debug = .true. logical,parameter :: debug = .false.
double precision,allocatable :: tmp(:,:,:,:) double precision,allocatable :: tmp(:,:,:,:)