mirror of
https://github.com/pfloos/quack
synced 2024-07-25 04:07:35 +02:00
107 lines
2.0 KiB
Fortran
107 lines
2.0 KiB
Fortran
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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,m,n
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integer :: a,b,c,d,e,f
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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 m=1,nO
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cFvv(a,b) = cFvv(a,b) - fov(m,b)*t1(m,a)
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end do
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do m=1,nO
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do f=1,nV
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cFvv(a,b) = cFvv(a,b) + t1(m,f)*OVVV(m,a,f,b)
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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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do e=1,nV
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cFvv(a,b) = cFvv(a,b) - 0.5d0*tau(m,n,a,e)*OOVV(m,n,b,e)
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end do
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end do
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end do
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enddo
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enddo
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! OO block
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cFoo(:,:) = foo(:,:)
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do j=1,nO
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do i=1,nO
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do e=1,nV
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cFoo(j,i) = cFoo(j,i) + t1(i,e)*fov(j,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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cFoo(j,i) = cFoo(j,i) + t1(m,e)*OVVV(j,m,i,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 e=1,nV
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do f=1,nV
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cFoo(j,i) = cFoo(j,i) + 0.5d0*tau(i,m,e,f)*OOVV(j,m,e,f)
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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 form_EOM_one_body
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