mirror of
https://github.com/pfloos/quack
synced 2024-11-13 01:23:59 +01:00
90 lines
2.0 KiB
Fortran
90 lines
2.0 KiB
Fortran
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subroutine form_FB(nC,nO,nV,nR,foo,fvv,fov,OOOV,OOVV,OVVV,t,FooB,FvvB,FovB)
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! Form the effective Fock operator for BCCD
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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) :: foo(nO-nC,nO-nC)
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double precision,intent(in) :: fvv(nV-nR,nV-nR)
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double precision,intent(in) :: fov(nO-nC,nV-nR)
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double precision,intent(in) :: OOOV(nO-nC,nO-nC,nO-nC,nV-nR)
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double precision,intent(in) :: OOVV(nO-nC,nO-nC,nV-nR,nV-nR)
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double precision,intent(in) :: OVVV(nO-nC,nV-nR,nV-nR,nV-nR)
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double precision,intent(in) :: t(nO-nC,nO-nC,nV-nR,nV-nR)
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! Local variables
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integer :: i,j,k,a,b,c
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! Output variables
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double precision,intent(out) :: FooB(nO-nC,nO-nC)
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double precision,intent(out) :: FvvB(nV-nR,nV-nR)
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double precision,intent(out) :: FovB(nO-nC,nV-nR)
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! Occupied-occupied block
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FooB(:,:) = foo(:,:)
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do i=1,nO-nC
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do j=1,nO-nC
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do k=1,nO-nC
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do a=1,nV-nR
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do b=1,nV-nR
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FooB(i,k) = FooB(i,k) + 0.5d0*OOVV(k,j,a,b)*t(i,j,a,b)
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enddo
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enddo
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enddo
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enddo
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enddo
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! Virtual-virtual block
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FvvB(:,:) = fvv(:,:)
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do a=1,nV-nR
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do b=1,nV-nR
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do i=1,nO-nC
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do j=1,nO-nC
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do c=1,nV-nR
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FvvB(a,c) = FvvB(a,c) - 0.5d0*OOVV(i,j,c,b)*t(i,j,a,b)
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enddo
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enddo
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enddo
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enddo
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enddo
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! Occupied-virtual block
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FovB(:,:) = fov(:,:)
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do i=1,nO-nC
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do a=1,nV-nR
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do j=1,nO-nC
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do b=1,nV-nR
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FovB(i,a) = FovB(i,a) - fov(j,b)*t(i,j,a,b)
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enddo
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enddo
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do j=1,nO-nC
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do b=1,nV-nR
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do c=1,nV-nR
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FovB(i,a) = FovB(i,a) + 0.5d0*OVVV(j,a,b,c)*t(i,j,b,c)
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enddo
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enddo
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enddo
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do j=1,nO-nC
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do k=1,nO-nC
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do b=1,nV-nR
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FovB(i,a) = FovB(i,a) - 0.5d0*OOOV(j,k,i,b)*t(j,k,a,b)
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enddo
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enddo
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enddo
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enddo
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enddo
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end subroutine form_FB
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