mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-29 15:45:51 +01:00
211 lines
7.6 KiB
Fortran
211 lines
7.6 KiB
Fortran
BEGIN_PROVIDER [double precision, fock_core_inactive, (mo_tot_num)]
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BEGIN_DOC
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! inactive part of the fock operator with contributions only from the inactive
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END_DOC
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implicit none
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integer :: i,j
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double precision :: accu
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integer :: j_inact_core_orb,i_inact_core_orb
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do i = 1, n_core_inact_orb
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accu = 0.d0
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i_inact_core_orb = list_core_inact(i)
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do j = 1, n_core_inact_orb
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j_inact_core_orb = list_core_inact(j)
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accu += 2.d0 * mo_bielec_integral_jj(i_inact_core_orb,j_inact_core_orb) &
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- mo_bielec_integral_jj_exchange(i_inact_core_orb,j_inact_core_orb)
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enddo
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fock_core_inactive(i_inact_core_orb) = accu + mo_mono_elec_integral(i_inact_core_orb,i_inact_core_orb)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_virt_from_core_inact, (mo_tot_num)]
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BEGIN_DOC
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! fock operator for the virtuals that comes from the doubly occupied orbitals
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END_DOC
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implicit none
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integer :: i,j
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double precision :: accu
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integer :: j_inact_core_orb,i_virt_orb
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do i = 1, n_virt_orb
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accu = 0.d0
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i_virt_orb = list_virt(i)
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do j = 1, n_core_inact_orb
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! do j = 1, elec_alpha_num
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! j_inact_core_orb = j
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j_inact_core_orb = list_core_inact(j)
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accu += 2.d0 * mo_bielec_integral_jj(i_virt_orb,j_inact_core_orb) &
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- mo_bielec_integral_jj_exchange(i_virt_orb,j_inact_core_orb)
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enddo
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fock_virt_from_core_inact(i_virt_orb) = accu
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_core_inactive_from_act, (mo_tot_num,2,N_states)]
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BEGIN_DOC
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! inactive part of the fock operator with contributions only from the active
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END_DOC
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implicit none
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integer :: i,j,k
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double precision :: accu_coulomb,accu_exchange(2)
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double precision :: na,nb,ntot
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double precision :: coulomb, exchange
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double precision :: get_mo_bielec_integral
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integer :: j_act_orb,k_act_orb,i_inact_core_orb
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integer :: i_state
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do i_state = 1,N_states
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do i = 1, n_core_inact_orb
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accu_coulomb = 0.d0
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accu_exchange = 0.d0
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i_inact_core_orb = list_core_inact(i)
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do j = 1, n_act_orb
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j_act_orb = list_act(j)
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na = one_body_dm_mo_alpha(j_act_orb,j_act_orb,i_state)
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nb = one_body_dm_mo_beta(j_act_orb,j_act_orb,i_state)
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ntot = na + nb
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coulomb = mo_bielec_integral_jj(i_inact_core_orb,j_act_orb)
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exchange = mo_bielec_integral_jj_exchange(i_inact_core_orb,j_act_orb)
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accu_coulomb += ntot * coulomb
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accu_exchange(1) += na * exchange
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accu_exchange(2) += nb * exchange
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do k = j+1, n_act_orb
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k_act_orb = list_act(k)
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na = one_body_dm_mo_alpha(j_act_orb,k_act_orb,i_state)
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nb = one_body_dm_mo_beta(j_act_orb,k_act_orb,i_state)
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ntot = na + nb
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coulomb = get_mo_bielec_integral(j_act_orb,i_inact_core_orb,k_act_orb,i_inact_core_orb,mo_integrals_map)
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exchange = get_mo_bielec_integral(j_act_orb,k_act_orb,i_inact_core_orb,i_inact_core_orb,mo_integrals_map)
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accu_coulomb += 2.d0 * ntot * coulomb
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accu_exchange(1) += 2.d0 * na * exchange
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accu_exchange(2) += 2.d0 * nb * exchange
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enddo
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enddo
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fock_core_inactive_from_act(i_inact_core_orb,1,i_state) = accu_coulomb - accu_exchange(1)
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fock_core_inactive_from_act(i_inact_core_orb,2,i_state) = accu_coulomb - accu_exchange(2)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_virt_from_act, (mo_tot_num,2,N_states)]
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BEGIN_DOC
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! virtual part of the fock operator with contributions only from the active
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END_DOC
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implicit none
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integer :: i,j,k
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double precision :: accu_coulomb,accu_exchange(2)
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double precision :: na,nb,ntot
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double precision :: coulomb, exchange
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double precision :: get_mo_bielec_integral
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integer :: j_act_orb,i_virt_orb,k_act_orb
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integer :: i_state
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! TODO : inverse loop of i_state
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do i_state = 1, N_states
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do i = 1, n_virt_orb
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accu_coulomb = 0.d0
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accu_exchange = 0.d0
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i_virt_orb = list_virt(i)
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do j = 1, n_act_orb
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j_act_orb = list_act(j)
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na = one_body_dm_mo_alpha(j_act_orb,j_act_orb,i_state)
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nb = one_body_dm_mo_beta(j_act_orb,j_act_orb,i_state)
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ntot = na + nb
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coulomb = mo_bielec_integral_jj(i_virt_orb,j_act_orb)
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exchange = mo_bielec_integral_jj_exchange(i_virt_orb,j_act_orb)
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accu_coulomb += ntot * coulomb
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accu_exchange(1) += na * exchange
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accu_exchange(2) += nb * exchange
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do k = j+1, n_act_orb
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k_act_orb = list_act(k)
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na = one_body_dm_mo_alpha(j_act_orb,k_act_orb,i_state)
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nb = one_body_dm_mo_beta(j_act_orb,k_act_orb,i_state)
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ntot = na + nb
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coulomb = get_mo_bielec_integral(j_act_orb,i_virt_orb,k_act_orb,i_virt_orb,mo_integrals_map)
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exchange = get_mo_bielec_integral(j_act_orb,k_act_orb,i_virt_orb,i_virt_orb,mo_integrals_map)
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accu_coulomb += 2.d0 * ntot * coulomb
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accu_exchange(1) += 2.d0 * na * exchange
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accu_exchange(2) += 2.d0 * nb * exchange
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enddo
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enddo
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fock_virt_from_act(i_virt_orb,1,i_state) = accu_coulomb - accu_exchange(1)
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fock_virt_from_act(i_virt_orb,2,i_state) = accu_coulomb - accu_exchange(2)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_core_inactive_total, (mo_tot_num,2,N_states)]
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&BEGIN_PROVIDER [double precision, fock_core_inactive_total_spin_trace, (mo_tot_num,N_states)]
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BEGIN_DOC
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! inactive part of the fock operator
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END_DOC
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implicit none
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integer :: i
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integer :: i_inact_core_orb
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integer :: i_state
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do i_state = 1, N_states
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do i = 1, n_core_inact_orb
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i_inact_core_orb = list_core_inact(i)
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fock_core_inactive_total(i_inact_core_orb,1,i_state) = fock_core_inactive(i_inact_core_orb) + fock_core_inactive_from_act(i_inact_core_orb,1,i_state)
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fock_core_inactive_total(i_inact_core_orb,2,i_state) = fock_core_inactive(i_inact_core_orb) + fock_core_inactive_from_act(i_inact_core_orb,2,i_state)
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fock_core_inactive_total_spin_trace(i_inact_core_orb,i_state) = 0.5d0 * (fock_core_inactive_total(i_inact_core_orb,1,i_state) + fock_core_inactive_total(i_inact_core_orb,2,i_state))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_virt_total, (mo_tot_num,2,N_states)]
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&BEGIN_PROVIDER [double precision, fock_virt_total_spin_trace, (mo_tot_num,N_states)]
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BEGIN_DOC
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! inactive part of the fock operator
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END_DOC
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implicit none
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integer :: i
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integer :: i_virt_orb
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integer :: i_state
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do i_state = 1, N_states
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do i = 1, n_virt_orb
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i_virt_orb= list_virt(i)
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fock_virt_total(i_virt_orb,1,i_state) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,1,i_state)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
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fock_virt_total(i_virt_orb,2,i_state) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,2,i_state)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
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fock_virt_total_spin_trace(i_virt_orb,i_state) = 0.5d0 * ( fock_virt_total(i_virt_orb,1,i_state) + fock_virt_total(i_virt_orb,2,i_state) )
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_operator_active_from_core_inact, (mo_tot_num,mo_tot_num)]
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BEGIN_DOC
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! active part of the fock operator with contributions only from the inactive
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END_DOC
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implicit none
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integer :: i,j,k,k_inact_core_orb
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integer :: iorb,jorb
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double precision :: accu
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double precision :: get_mo_bielec_integral,coulomb, exchange
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PROVIDE mo_bielec_integrals_in_map
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fock_operator_active_from_core_inact = 0.d0
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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accu = 0.d0
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do k = 1, n_core_inact_orb
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k_inact_core_orb = list_core_inact(k)
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coulomb = get_mo_bielec_integral(k_inact_core_orb,iorb,k_inact_core_orb,jorb,mo_integrals_map)
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exchange = get_mo_bielec_integral(k_inact_core_orb,jorb,iorb,k_inact_core_orb,mo_integrals_map)
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accu += 2.d0 * coulomb - exchange
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enddo
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fock_operator_active_from_core_inact(iorb,jorb) = accu
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enddo
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enddo
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END_PROVIDER
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