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https://github.com/LCPQ/quantum_package
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84 lines
2.2 KiB
Fortran
84 lines
2.2 KiB
Fortran
subroutine diag_inactive_virt_and_update_mos
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implicit none
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integer :: i,j,i_inact,j_inact,i_virt,j_virt
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double precision :: tmp(mo_tot_num_align,mo_tot_num)
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character*(64) :: label
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print*,'Diagonalizing the occ and virt Fock operator'
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tmp = 0.d0
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do i = 1, mo_tot_num
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tmp(i,i) = Fock_matrix_mo(i,i)
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enddo
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do i = 1, n_inact_orb
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i_inact = list_inact(i)
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do j = i+1, n_inact_orb
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j_inact = list_inact(j)
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tmp(i_inact,j_inact) = Fock_matrix_mo(i_inact,j_inact)
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tmp(j_inact,i_inact) = Fock_matrix_mo(j_inact,i_inact)
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enddo
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enddo
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do i = 1, n_virt_orb
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i_virt = list_virt(i)
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do j = i+1, n_virt_orb
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j_virt = list_virt(j)
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tmp(i_virt,j_virt) = Fock_matrix_mo(i_virt,j_virt)
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tmp(j_virt,i_virt) = Fock_matrix_mo(j_virt,i_virt)
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enddo
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enddo
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label = "Canonical"
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call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1)
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soft_touch mo_coef
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end
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subroutine diag_inactive_virt_new_and_update_mos
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implicit none
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integer :: i,j,i_inact,j_inact,i_virt,j_virt,k,k_act
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double precision :: tmp(mo_tot_num_align,mo_tot_num),accu,get_mo_bielec_integral_schwartz
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character*(64) :: label
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tmp = 0.d0
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do i = 1, mo_tot_num
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tmp(i,i) = Fock_matrix_mo(i,i)
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enddo
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do i = 1, n_inact_orb
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i_inact = list_inact(i)
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do j = i+1, n_inact_orb
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j_inact = list_inact(j)
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accu =0.d0
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do k = 1, n_act_orb
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k_act = list_act(k)
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accu += get_mo_bielec_integral_schwartz(i_inact,k_act,j_inact,k_act,mo_integrals_map)
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accu -= get_mo_bielec_integral_schwartz(i_inact,k_act,k_act,j_inact,mo_integrals_map)
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enddo
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tmp(i_inact,j_inact) = Fock_matrix_mo(i_inact,j_inact) + accu
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tmp(j_inact,i_inact) = Fock_matrix_mo(j_inact,i_inact) + accu
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enddo
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enddo
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do i = 1, n_virt_orb
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i_virt = list_virt(i)
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do j = i+1, n_virt_orb
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j_virt = list_virt(j)
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accu =0.d0
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do k = 1, n_act_orb
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k_act = list_act(k)
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accu += get_mo_bielec_integral_schwartz(i_virt,k_act,j_virt,k_act,mo_integrals_map)
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enddo
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tmp(i_virt,j_virt) = Fock_matrix_mo(i_virt,j_virt) - accu
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tmp(j_virt,i_virt) = Fock_matrix_mo(j_virt,i_virt) - accu
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enddo
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enddo
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label = "Canonical"
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call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1)
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soft_touch mo_coef
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end
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