74 lines
1.4 KiB
Fortran
74 lines
1.4 KiB
Fortran
subroutine form_h(t1,tau,hvv,hoo,hvo)
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! Scuseria Eqs. (5), (6) and (7)
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implicit none
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! Input variables
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double precision,intent(in) :: t1(spin_occ_num,spin_vir_num)
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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,k,l
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integer :: a,b,c,d
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! Output variables
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double precision,intent(out) :: hvv(spin_vir_num,spin_vir_num)
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double precision,intent(out) :: hoo(spin_occ_num,spin_occ_num)
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double precision,intent(out) :: hvo(spin_vir_num,spin_occ_num)
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hvv(:,:) = 0d0
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do b=1,spin_vir_num
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hvv(b,b) = eV(b)
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do k=1,spin_occ_num
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do c=1,spin_vir_num
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hvv(b,a) = hvv(b,a) - OOVV(j,k,b,c)*tau(j,k,a,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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hoo(:,:) = 0d0
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do i=1,spin_occ_num
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hoo(i,i) = eO(i)
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do j=1,spin_occ_num
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do k=1,spin_occ_num
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do b=1,spin_vir_num
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do c=1,spin_vir_num
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hoo(i,j) = hoo(i,j) + OOVV(j,k,b,c)*tau(i,k,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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hvo(:,:) = 0d0
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do j=1,spin_occ_num
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do b=1,spin_vir_num
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do c=1,spin_vir_num
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do k=1,spin_occ_num
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hvo(b,j) = hvo(b,j) + OOVV(j,k,b,c)*t1(k,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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! print*,'hvv',hvv
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end subroutine form_h
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