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133 lines
3.0 KiB
Fortran
133 lines
3.0 KiB
Fortran
subroutine form_cW_nc(tau,cWoooo,cWovvo,cWvvvv)
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! Compute W terms in CCSD
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implicit none
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! Input variables
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double precision,intent(in) :: tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
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! Local variables
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integer :: i,j,m,n
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integer :: a,b,e,f
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double precision,external :: Kronecker_Delta
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double precision :: x
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! Output variables
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double precision,intent(out) :: cWoooo(spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num)
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double precision,intent(out) :: cWovvo(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num)
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double precision,intent(out) :: cWvvvv(spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num)
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! OOOO block
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cWoooo(:,:,:,:) = OOOO(:,:,:,:)
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do e=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do n=1,spin_occ_num
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do m=1,spin_occ_num
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cWoooo(m,n,i,j) = cWoooo(m,n,i,j) + t1_cc(j,e)*OOOV(m,n,i,e) - t1_cc(i,e)*OOOV(m,n,j,e)
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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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do f=1,spin_vir_num
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do e=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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x = 0.25d0*tau(i,j,e,f)
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do n=1,spin_occ_num
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do m=1,spin_occ_num
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cWoooo(m,n,i,j) = cWoooo(m,n,i,j) + x*OOVV(m,n,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 do
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! OVVO block
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cWovvo(:,:,:,:) = OVVO(:,:,:,:)
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do f=1,spin_vir_num
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do j=1,spin_occ_num
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do e=1,spin_vir_num
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do b=1,spin_vir_num
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do m=1,spin_occ_num
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cWovvo(m,b,e,j) = cWovvo(m,b,e,j) + t1_cc(j,f)*OVVV(m,b,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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do j=1,spin_occ_num
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do e=1,spin_vir_num
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do b=1,spin_vir_num
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do n=1,spin_occ_num
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do m=1,spin_occ_num
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cWovvo(m,b,e,j) = cWovvo(m,b,e,j) - t1_cc(n,b)*OOVO(m,n,e,j)
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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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do j=1,spin_occ_num
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do f=1,spin_vir_num
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do b=1,spin_vir_num
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do n=1,spin_occ_num
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x = 0.5d0*t2_cc(j,n,f,b) + t1_cc(j,f)*t1_cc(n,b)
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do e=1,spin_vir_num
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do m=1,spin_occ_num
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cWovvo(m,b,e,j) = cWovvo(m,b,e,j) - x *OOVV(m,n,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 do
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! VVVV block
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cWvvvv(:,:,:,:) = VVVV(:,:,:,:)
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do f=1,spin_vir_num
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do e=1,spin_vir_num
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do m=1,spin_occ_num
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cWvvvv(a,b,e,f) = cWvvvv(a,b,e,f) - t1_cc(m,b)*VOVV(a,m,e,f) + t1_cc(m,a)*VOVV(b,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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do f=1,spin_vir_num
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do e=1,spin_vir_num
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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x = 0.d0
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do n=1,spin_occ_num
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do m=1,spin_occ_num
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x = x + tau(m,n,a,b)*OOVV(m,n,e,f)
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end do
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end do
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cWvvvv(a,b,e,f) = cWvvvv(a,b,e,f) + 0.25d0*x
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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_cW_nc
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