mirror of https://github.com/pfloos/quack
78 lines
1.7 KiB
Fortran
78 lines
1.7 KiB
Fortran
subroutine form_r1(nC,nO,nV,nR,OVVO,OVVV,OOOV,hvv,hoo,hvo,t1,t2,tau,r1)
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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) :: OVVO(nO,nV,nV,nO)
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double precision,intent(in) :: OVVV(nO,nV,nV,nV)
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double precision,intent(in) :: OOOV(nO,nO,nO,nV)
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double precision,intent(in) :: hvv(nV,nV)
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double precision,intent(in) :: hoo(nO,nO)
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double precision,intent(in) :: hvo(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) :: r1(nO,nV)
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r1(:,:) = 0d0
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do i=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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r1(i,a) = r1(i,a) + hvv(b,a)*t1(i,b)
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end do
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do j=nC+1,nO
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r1(i,a) = r1(i,a) - hoo(i,j)*t1(j,a)
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end do
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do j=nC+1,nO
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do b=1,nV-nR
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r1(i,a) = r1(i,a) + hvo(b,j)*(t2(i,j,a,b) + t1(i,b)*t1(j,a))
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end do
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end do
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do j=nC+1,nO
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do b=1,nV-nR
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r1(i,a) = r1(i,a) + OVVO(i,b,a,j)*t1(j,b)
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end do
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end do
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do j=nC+1,nO
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do b=1,nV-nR
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do c=1,nV-nR
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r1(i,a) = r1(i,a) - OVVV(j,a,b,c)*tau(i,j,b,c)
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end do
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end do
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end do
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do j=nC+1,nO
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do k=nC+1,nO
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do b=1,nV-nR
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r1(i,a) = r1(i,a) - OOOV(j,k,i,b)*tau(j,k,a,b)
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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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