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121 lines
3.1 KiB
Fortran
121 lines
3.1 KiB
Fortran
BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo, (spin_occ_num,spin_occ_num) ]
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implicit none
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BEGIN_DOC
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! Curly F in Occupied-Occupied block
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END_DOC
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integer :: i,j,m,n
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integer :: a,b,e,f
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do m=1,spin_occ_num
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do i=1,spin_occ_num
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if (m /= i) then
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c_spin_fock_matrix_mo_oo(m,i) = spin_fock_matrix_mo_oo(m,i)
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else
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c_spin_fock_matrix_mo_oo(m,i) = 0.d0
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endif
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do e=1,spin_vir_num
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c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*t1_cc(i,e)*spin_fock_matrix_mo_ov(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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c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(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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c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(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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END_PROVIDER
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BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo_transp, (spin_occ_num,spin_occ_num) ]
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implicit none
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BEGIN_DOC
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! Transpose of c_spin_fock_matrix_mo_oo
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END_DOC
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integer :: i,j
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do i=1,spin_occ_num
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do j=1,spin_occ_num
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c_spin_fock_matrix_mo_oo_transp(j,i) = c_spin_fock_matrix_mo_oo(i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_ov, (spin_occ_num,spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Curly F in Occupied-Virtual block
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END_DOC
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integer :: i,j,m,n
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integer :: a,b,e,f
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c_spin_fock_matrix_mo_ov(:,:) = spin_fock_matrix_mo_ov(:,:)
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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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c_spin_fock_matrix_mo_ov(m,e) = c_spin_fock_matrix_mo_ov(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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END_PROVIDER
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BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_vv, (spin_vir_num,spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Curly F in Occupied-Virtual block
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END_DOC
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integer :: i,j,m,n
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integer :: a,b,e,f
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do a=1,spin_vir_num
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do e=1,spin_vir_num
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if (a /= e) then
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c_spin_fock_matrix_mo_vv(a,e) = spin_fock_matrix_mo_vv(a,e)
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else
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c_spin_fock_matrix_mo_vv(a,e) = 0.d0
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endif
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do m=1,spin_occ_num
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c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*t1_cc(m,a)*spin_fock_matrix_mo_ov(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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c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(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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c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(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_PROVIDER
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