mirror of
https://github.com/pfloos/quack
synced 2024-12-25 13:53:41 +01:00
110 lines
3.2 KiB
Fortran
110 lines
3.2 KiB
Fortran
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subroutine form_r2_nc(nO,nV,t1,t2,tau,delta_oovv,cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,OVOO,OOVV,OVVO,VVVO,r2)
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! Form t2 residues in non-canonical CCSD
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implicit none
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! Input variables
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integer,intent(in) :: nO,nV
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double precision,intent(in) :: cFoo(nO,nO)
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double precision,intent(in) :: cFov(nO,nV)
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double precision,intent(in) :: cFvv(nV,nV)
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double precision,intent(in) :: delta_oovv(nO,nO,nV,nV)
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double precision,intent(in) :: cWoooo(nO,nO,nO,nO)
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double precision,intent(in) :: cWvvvv(nV,nV,nV,nV)
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double precision,intent(in) :: cWovvo(nO,nV,nV,nO)
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double precision,intent(in) :: t1(nO,nV)
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double precision,intent(in) :: t2(nO,nO,nV,nV)
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double precision,intent(in) :: tau(nO,nO,nV,nV)
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double precision,intent(in) :: OVOO(nO,nV,nO,nO)
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double precision,intent(in) :: OOVV(nO,nO,nV,nV)
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double precision,intent(in) :: OVVO(nO,nV,nV,nO)
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double precision,intent(in) :: VVVO(nV,nV,nV,nO)
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! Local variables
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integer :: i,j,m,n
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integer :: a,b,e,f
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! Output variables
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double precision,intent(out) :: r2(nO,nO,nV,nV)
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r2(:,:,:,:) = OOVV(:,:,:,:)
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do i=1,nO
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do j=1,nO
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do a=1,nV
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do b=1,nV
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do e=1,nV
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r2(i,j,a,b) = r2(i,j,a,b) + t2(i,j,a,e)*cFvv(b,e)
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r2(i,j,a,b) = r2(i,j,a,b) - t2(i,j,b,e)*cFvv(a,e)
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end do
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do m=1,nO
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do e=1,nV
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r2(i,j,a,b) = r2(i,j,a,b) - 0.5d0*t2(i,j,a,e)*t1(m,b)*cFov(m,e)
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r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*t2(i,j,b,e)*t1(m,a)*cFov(m,e)
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end do
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end do
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do m=1,nO
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r2(i,j,a,b) = r2(i,j,a,b) - t2(i,m,a,b)*cFoo(m,j)
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r2(i,j,a,b) = r2(i,j,a,b) + t2(j,m,a,b)*cFoo(m,i)
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end do
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do m=1,nO
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do e=1,nV
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r2(i,j,a,b) = r2(i,j,a,b) - 0.5d0*t2(i,m,a,b)*t1(j,e)*cFov(m,e)
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r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*t2(j,m,a,b)*t1(i,e)*cFov(m,e)
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end do
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end do
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do m=1,nO
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do n=1,nO
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r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau(m,n,a,b)*cWoooo(m,n,i,j)
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end do
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end do
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do e=1,nV
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do f=1,nV
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r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau(i,j,e,f)*cWvvvv(a,b,e,f)
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end do
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end do
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do m=1,nO
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do e=1,nV
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r2(i,j,a,b) = r2(i,j,a,b) &
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+ t2(i,m,a,e)*cWovvo(m,b,e,j) - t1(i,e)*t1(m,a)*OVVO(m,b,e,j) &
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- t2(j,m,a,e)*cWovvo(m,b,e,i) + t1(j,e)*t1(m,a)*OVVO(m,b,e,i) &
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- t2(i,m,b,e)*cWovvo(m,a,e,j) + t1(i,e)*t1(m,b)*OVVO(m,a,e,j) &
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+ t2(j,m,b,e)*cWovvo(m,a,e,i) - t1(j,e)*t1(m,b)*OVVO(m,a,e,i)
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end do
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end do
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do e=1,nV
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r2(i,j,a,b) = r2(i,j,a,b) + t1(i,e)*VVVO(a,b,e,j) - t1(j,e)*VVVO(a,b,e,i)
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end do
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do m=1,nO
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r2(i,j,a,b) = r2(i,j,a,b) - t1(m,a)*OVOO(m,b,i,j) + t1(m,b)*OVOO(m,a,i,j)
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end do
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end do
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end do
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end do
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end do
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! Final expression of the t2 residue
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r2(:,:,:,:) = delta_oovv(:,:,:,:)*t2(:,:,:,:) - r2(:,:,:,:)
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end subroutine form_r2_nc
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