mirror of https://github.com/pfloos/quack
107 lines
2.0 KiB
Fortran
107 lines
2.0 KiB
Fortran
subroutine form_EOM_one_body(nO,nV,foo,fov,fvv,t1,t2,OOOV,OOVV,OVVV,cFoo,cFov,cFvv)
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! Form one-body part of the EOM matrix
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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) :: foo(nO,nO)
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double precision,intent(in) :: fov(nO,nV)
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double precision,intent(in) :: fvv(nV,nV)
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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) :: OOOV(nO,nO,nO,nV)
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double precision,intent(in) :: OOVV(nO,nO,nV,nV)
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double precision,intent(in) :: OVVV(nO,nV,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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double precision,allocatable :: tau(:,:,:,:)
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! Output variables
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double precision,intent(out) :: cFoo(nO,nO)
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double precision,intent(out) :: cFov(nO,nV)
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double precision,intent(out) :: cFvv(nV,nV)
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allocate(tau(nO,nO,nV,nV))
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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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tau(i,j,a,b) = t2(i,j,a,b) + t1(i,a)*t1(j,b) - t1(i,b)*t1(j,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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! OV block
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cFov(:,:) = 0d0
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! VV block
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cFvv(:,:) = fvv(:,:)
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do a=1,nV
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do b=1,nV
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do i=1,nO
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cFvv(a,b) = cFvv(a,b) - fov(i,b)*t1(i,a)
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end do
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do i=1,nO
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do c=1,nV
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cFvv(a,b) = cFvv(a,b) + t1(i,c)*OVVV(i,a,c,b)
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end do
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end do
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do i=1,nO
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do j=1,nO
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do c=1,nV
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cFvv(a,b) = cFvv(a,b) - 0.5d0*tau(i,j,a,c)*OOVV(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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end do
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end do
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! OO block
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cFoo(:,:) = foo(:,:)
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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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cFoo(i,j) = cFoo(i,j) + t1(j,a)*fov(i,a)
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end do
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do k=1,nO
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do a=1,nV
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cFoo(i,j) = cFoo(i,j) + t1(k,a)*OVVV(i,k,j,a)
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end do
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end do
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do k=1,nO
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do a=1,nV
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do b=1,nV
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cFoo(i,j) = cFoo(i,j) + 0.5d0*tau(j,k,a,b)*OOVV(i,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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