mirror of https://github.com/pfloos/quack
140 lines
3.5 KiB
Fortran
140 lines
3.5 KiB
Fortran
subroutine form_r2(nC,nO,nV,nR,OOVV,OVOO,OVVV,OVVO,gvv,goo,aoooo,bvvvv,hovvo,t1,t2,tau,r2)
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! Form tau in CCSD
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implicit none
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! Input variables
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integer,intent(in) :: nC,nO,nV,nR
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double precision,intent(in) :: OOVV(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) :: OVVV(nO,nV,nV,nV)
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double precision,intent(in) :: OVVO(nO,nV,nV,nO)
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double precision,intent(in) :: gvv(nV,nV)
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double precision,intent(in) :: goo(nO,nO)
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double precision,intent(in) :: aoooo(nO,nO,nO,nO)
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double precision,intent(in) :: bvvvv(nV,nV,nV,nV)
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double precision,intent(in) :: hovvo(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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! Local variables
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integer :: i,j,k,l
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integer :: a,b,c,d
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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=nC+1,nO
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do j=nC+1,nO
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do a=1,nV-nR
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do b=1,nV-nR
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do k=nC+1,nO
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do l=nC+1,nO
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r2(i,j,a,b) = r2(i,j,a,b) + aoooo(i,j,k,l)*tau(k,l,a,b)
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end do
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end do
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do c=1,nV-nR
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do d=1,nV-NR
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r2(i,j,a,b) = r2(i,j,a,b) + bvvvv(c,d,a,b)*tau(i,j,c,d)
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end do
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end do
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) + gvv(c,a)*t2(i,j,c,b)
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end do
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do k=nC+1,nO
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r2(i,j,a,b) = r2(i,j,a,b) + OVOO(k,a,i,j)*t1(k,b)
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end do
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do c=1,nV-NR
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r2(i,j,a,b) = r2(i,j,a,b) - gvv(c,b)*t2(i,j,c,a)
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end do
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do k=nC+1,nO
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r2(i,j,a,b) = r2(i,j,a,b) - OVOO(k,b,i,j)*t1(k,a)
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end do
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do k=nC+1,nO
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r2(i,j,a,b) = r2(i,j,a,b) - goo(i,k)*t2(k,j,a,b)
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end do
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) + OVVV(j,c,b,a)*t1(i,c)
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end do
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do k=nC+1,nO
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r2(i,j,a,b) = r2(i,j,a,b) + goo(j,k)*t2(k,i,a,b)
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end do
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) - OVVV(i,c,b,a)*t1(j,c)
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end do
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do k=nC+1,nO
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) + hovvo(i,c,a,k)*t2(j,k,b,c)
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end do
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end do
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do k=nC+1,nO
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) - OVVO(i,c,a,k)*t1(j,c)*t1(k,b)
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end do
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end do
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do k=nC+1,nO
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) - hovvo(j,c,a,k)*t2(i,k,b,c)
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end do
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end do
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do k=nC+1,nO
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) + OVVO(j,c,a,k)*t1(i,c)*t1(k,b)
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end do
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end do
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do k=nC+1,nO
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) - hovvo(i,c,b,k)*t2(j,k,a,c)
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end do
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end do
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do k=nC+1,nO
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) + OVVO(i,c,b,k)*t1(j,c)*t1(k,a)
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end do
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end do
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do k=nC+1,nO
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) + hovvo(j,c,b,k)*t2(i,k,a,c)
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end do
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end do
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do k=nC+1,nO
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) - OVVO(j,c,b,k)*t1(i,c)*t1(k,a)
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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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end do
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end subroutine
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