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100 lines
2.2 KiB
Fortran
100 lines
2.2 KiB
Fortran
subroutine form_cF_nc(taus,Foo,Fov,Fvv,cFoo,cFov,cFvv)
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! Compute F terms in CCSD
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implicit none
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! Input variables
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double precision,intent(in) :: taus(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
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double precision,intent(in) :: Foo(spin_occ_num,spin_occ_num)
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double precision,intent(in) :: Fov(spin_occ_num,spin_vir_num)
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double precision,intent(in) :: Fvv(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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! Output variables
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double precision,intent(out) :: cFoo(spin_occ_num,spin_occ_num)
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double precision,intent(out) :: cFov(spin_occ_num,spin_vir_num)
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double precision,intent(out) :: cFvv(spin_vir_num,spin_vir_num)
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! Occupied-occupied block
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do m=1,spin_occ_num
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do i=1,spin_occ_num
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cFoo(m,i) = (1d0 - Kronecker_delta(m,i))*Foo(m,i)
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do e=1,spin_vir_num
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cFoo(m,i) = cFoo(m,i) + 0.5d0*t1_cc(i,e)*Fov(m,e)
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end do
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do e=1,spin_vir_num
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do n=1,spin_occ_num
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cFoo(m,i) = cFoo(m,i) + t1_cc(n,e)*OOOV(m,n,i,e)
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end do
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end do
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do e=1,spin_vir_num
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do n=1,spin_occ_num
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do f=1,spin_vir_num
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cFoo(m,i) = cFoo(m,i) + 0.5d0*taus(i,n,e,f)*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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! Occupied-virtual block
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cFov(:,:) = Fov(:,:)
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do m=1,spin_occ_num
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do e=1,spin_vir_num
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do n=1,spin_occ_num
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do f=1,spin_vir_num
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cFov(m,e) = cFov(m,e) + t1_cc(n,f)*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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! Virtual-virtual block
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do a=1,spin_vir_num
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do e=1,spin_vir_num
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cFvv(a,e) = (1d0 - Kronecker_delta(a,e))*Fvv(a,e)
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do m=1,spin_occ_num
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cFvv(a,e) = cFvv(a,e) - 0.5d0*t1_cc(m,a)*Fov(m,e)
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end do
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do m=1,spin_occ_num
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do f=1,spin_vir_num
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cFvv(a,e) = cFvv(a,e) + t1_cc(m,f)*OVVV(m,a,f,e)
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end do
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end do
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do m=1,spin_occ_num
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do n=1,spin_occ_num
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do f=1,spin_vir_num
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cFvv(a,e) = cFvv(a,e) - 0.5d0*taus(m,n,a,f)*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 subroutine form_cF_nc
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