2020-03-22 17:15:39 +01:00
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subroutine routine_active_only
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implicit none
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integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
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BEGIN_DOC
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! This routine computes the two electron repulsion within the active space using various providers
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!
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END_DOC
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double precision :: vijkl,get_two_e_integral
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double precision :: wee_ab(N_states),rdmab
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double precision :: wee_bb(N_states),rdmbb
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double precision :: wee_aa(N_states),rdmaa
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double precision :: wee_tot(N_states),rdmtot
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double precision :: wee_aa_st_av, rdm_aa_st_av
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double precision :: wee_bb_st_av, rdm_bb_st_av
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double precision :: wee_ab_st_av, rdm_ab_st_av
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double precision :: wee_tot_st_av, rdm_tot_st_av
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double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3
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wee_ab = 0.d0
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wee_bb = 0.d0
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wee_aa = 0.d0
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wee_tot = 0.d0
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wee_aa_st_av_2 = 0.d0
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wee_bb_st_av_2 = 0.d0
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wee_ab_st_av_2 = 0.d0
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wee_tot_st_av_2 = 0.d0
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wee_tot_st_av_3 = 0.d0
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iorb = 1
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jorb = 1
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korb = 1
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lorb = 1
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vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
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2020-03-22 17:21:49 +01:00
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provide act_2_rdm_ab_mo act_2_rdm_aa_mo act_2_rdm_bb_mo act_2_rdm_spin_trace_mo
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provide state_av_act_2_rdm_ab_mo state_av_act_2_rdm_aa_mo
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provide state_av_act_2_rdm_bb_mo state_av_act_2_rdm_spin_trace_mo
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2020-03-22 17:15:39 +01:00
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print*,'**************************'
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print*,'**************************'
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do istate = 1, N_states
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!! PURE ACTIVE PART
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!!
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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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do k = 1, n_act_orb
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korb = list_act(k)
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do l = 1, n_act_orb
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lorb = list_act(l)
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vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
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2020-03-22 17:21:49 +01:00
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rdmab = act_2_rdm_ab_mo(l,k,j,i,istate)
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rdmaa = act_2_rdm_aa_mo(l,k,j,i,istate)
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rdmbb = act_2_rdm_bb_mo(l,k,j,i,istate)
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rdmtot = act_2_rdm_spin_trace_mo(l,k,j,i,istate)
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2020-03-22 17:15:39 +01:00
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wee_ab(istate) += vijkl * rdmab
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wee_aa(istate) += vijkl * rdmaa
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wee_bb(istate) += vijkl * rdmbb
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wee_tot(istate) += vijkl * rdmtot
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enddo
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enddo
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enddo
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enddo
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wee_aa_st_av_2 += wee_aa(istate) * state_average_weight(istate)
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wee_bb_st_av_2 += wee_aa(istate) * state_average_weight(istate)
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wee_ab_st_av_2 += wee_aa(istate) * state_average_weight(istate)
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wee_tot_st_av_2 += wee_tot(istate) * state_average_weight(istate)
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wee_tot_st_av_3 += psi_energy_two_e(istate) * state_average_weight(istate)
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print*,''
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print*,''
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print*,'Active space only energy for state ',istate
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print*,'wee_aa(istate) = ',wee_aa(istate)
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print*,'wee_bb(istate) = ',wee_bb(istate)
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print*,'wee_ab(istate) = ',wee_ab(istate)
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print*,''
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print*,'sum (istate) = ',wee_aa(istate) + wee_bb(istate) + wee_ab(istate)
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print*,'wee_tot = ',wee_tot(istate)
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print*,'Full energy '
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print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
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enddo
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wee_aa_st_av = 0.d0
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wee_bb_st_av = 0.d0
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wee_ab_st_av = 0.d0
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wee_tot_st_av = 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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do k = 1, n_act_orb
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korb = list_act(k)
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do l = 1, n_act_orb
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lorb = list_act(l)
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vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
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2020-03-22 17:21:49 +01:00
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rdm_aa_st_av = state_av_act_2_rdm_aa_mo(l,k,j,i)
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rdm_bb_st_av = state_av_act_2_rdm_bb_mo(l,k,j,i)
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rdm_ab_st_av = state_av_act_2_rdm_ab_mo(l,k,j,i)
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rdm_tot_st_av = state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
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2020-03-22 17:15:39 +01:00
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wee_aa_st_av += vijkl * rdm_aa_st_av
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wee_bb_st_av += vijkl * rdm_bb_st_av
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wee_ab_st_av += vijkl * rdm_ab_st_av
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wee_tot_st_av += vijkl * rdm_tot_st_av
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enddo
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enddo
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enddo
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enddo
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print*,''
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print*,''
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print*,''
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print*,'STATE AVERAGE ENERGY '
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print*,'Active space only energy for state ',istate
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print*,'wee_aa_st_av = ',wee_aa_st_av
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print*,'wee_aa_st_av_2 = ',wee_aa_st_av_2
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print*,'wee_bb_st_av = ',wee_bb_st_av
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print*,'wee_bb_st_av_2 = ',wee_bb_st_av_2
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print*,'wee_ab_st_av = ',wee_ab_st_av
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print*,'wee_ab_st_av_2 = ',wee_ab_st_av_2
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print*,'Sum of components = ',wee_aa_st_av+wee_bb_st_av+wee_ab_st_av
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print*,'Sum of components_2 = ',wee_aa_st_av_2+wee_bb_st_av_2+wee_ab_st_av_2
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print*,''
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print*,'Full energy '
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print*,'wee_tot_st_av = ',wee_tot_st_av
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print*,'wee_tot_st_av_2 = ',wee_tot_st_av_2
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print*,'wee_tot_st_av_3 = ',wee_tot_st_av_3
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end
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subroutine routine_full_mos
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implicit none
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integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
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BEGIN_DOC
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! This routine computes the two electron repulsion using various providers
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!
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END_DOC
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double precision :: vijkl,rdmaa,get_two_e_integral,rdmab,rdmbb,rdmtot
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double precision :: wee_aa(N_states),wee_bb(N_states),wee_ab(N_states),wee_tot(N_states)
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double precision :: wee_aa_st_av, rdm_aa_st_av
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double precision :: wee_bb_st_av, rdm_bb_st_av
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double precision :: wee_ab_st_av, rdm_ab_st_av
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double precision :: wee_tot_st_av, rdm_tot_st_av
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double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3
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2020-03-22 18:09:04 +01:00
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double precision :: aa_norm(N_states),bb_norm(N_states),ab_norm(N_states),tot_norm(N_states)
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aa_norm = 0.d0
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bb_norm = 0.d0
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ab_norm = 0.d0
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tot_norm = 0.d0
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2020-03-22 17:15:39 +01:00
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wee_aa = 0.d0
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wee_ab = 0.d0
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wee_bb = 0.d0
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wee_tot = 0.d0
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wee_aa_st_av_2 = 0.d0
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wee_bb_st_av_2 = 0.d0
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wee_ab_st_av_2 = 0.d0
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wee_tot_st_av_2 = 0.d0
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wee_tot_st_av_3 = 0.d0
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iorb = 1
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jorb = 1
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korb = 1
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lorb = 1
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vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
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2020-03-22 17:21:49 +01:00
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provide full_occ_2_rdm_ab_mo full_occ_2_rdm_aa_mo full_occ_2_rdm_bb_mo full_occ_2_rdm_spin_trace_mo
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2020-03-22 17:15:39 +01:00
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print*,'**************************'
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print*,'**************************'
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do istate = 1, N_states
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do i = 1, n_core_inact_act_orb
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iorb = list_core_inact_act(i)
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do j = 1, n_core_inact_act_orb
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jorb = list_core_inact_act(j)
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do k = 1, n_core_inact_act_orb
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korb = list_core_inact_act(k)
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do l = 1, n_core_inact_act_orb
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lorb = list_core_inact_act(l)
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vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
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2020-03-22 17:21:49 +01:00
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rdmaa = full_occ_2_rdm_aa_mo(l,k,j,i,istate)
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rdmab = full_occ_2_rdm_ab_mo(l,k,j,i,istate)
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rdmbb = full_occ_2_rdm_bb_mo(l,k,j,i,istate)
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rdmtot = full_occ_2_rdm_spin_trace_mo(l,k,j,i,istate)
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2020-03-22 17:15:39 +01:00
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wee_ab(istate) += vijkl * rdmab
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wee_aa(istate) += vijkl * rdmaa
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wee_bb(istate) += vijkl * rdmbb
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wee_tot(istate)+= vijkl * rdmtot
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enddo
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enddo
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2020-03-22 18:09:04 +01:00
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aa_norm(istate) += full_occ_2_rdm_aa_mo(j,i,j,i,istate)
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bb_norm(istate) += full_occ_2_rdm_bb_mo(j,i,j,i,istate)
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ab_norm(istate) += full_occ_2_rdm_ab_mo(j,i,j,i,istate)
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tot_norm(istate)+= full_occ_2_rdm_spin_trace_mo(j,i,j,i,istate)
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2020-03-22 17:15:39 +01:00
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enddo
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enddo
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wee_aa_st_av_2 += wee_aa(istate) * state_average_weight(istate)
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wee_bb_st_av_2 += wee_bb(istate) * state_average_weight(istate)
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wee_ab_st_av_2 += wee_ab(istate) * state_average_weight(istate)
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wee_tot_st_av_2 += wee_tot(istate) * state_average_weight(istate)
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wee_tot_st_av_3 += psi_energy_two_e(istate) * state_average_weight(istate)
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print*,''
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print*,''
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print*,'Full energy for state ',istate
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print*,'wee_aa(istate) = ',wee_aa(istate)
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print*,'wee_bb(istate) = ',wee_bb(istate)
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print*,'wee_ab(istate) = ',wee_ab(istate)
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print*,''
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print*,'sum (istate) = ',wee_aa(istate) + wee_bb(istate) + wee_ab(istate)
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print*,'wee_tot(istate) = ',wee_tot(istate)
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print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
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2020-03-22 18:09:04 +01:00
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print*,''
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print*,'Normalization of two-rdms '
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print*,''
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print*,'aa_norm(istate) = ',aa_norm(istate)
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print*,'N_alpha(N_alpha-1)/2 = ',elec_num_tab(1) * (elec_num_tab(1) - 1)/2
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print*,''
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print*,'bb_norm(istate) = ',bb_norm(istate)
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print*,'N_alpha(N_alpha-1)/2 = ',elec_num_tab(2) * (elec_num_tab(2) - 1)/2
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print*,''
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print*,'ab_norm(istate) = ',ab_norm(istate)
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print*,'N_alpha * N_beta = ',elec_num_tab(1) * elec_num_tab(2)
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print*,''
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print*,'tot_norm(istate) = ',tot_norm(istate)
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print*,'N(N-1)/2 = ',elec_num*(elec_num - 1)/2
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2020-03-22 17:15:39 +01:00
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enddo
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wee_aa_st_av = 0.d0
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wee_bb_st_av = 0.d0
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wee_ab_st_av = 0.d0
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wee_tot_st_av = 0.d0
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do i = 1, n_core_inact_act_orb
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iorb = list_core_inact_act(i)
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do j = 1, n_core_inact_act_orb
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jorb = list_core_inact_act(j)
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do k = 1, n_core_inact_act_orb
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korb = list_core_inact_act(k)
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do l = 1, n_core_inact_act_orb
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lorb = list_core_inact_act(l)
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vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
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2020-03-22 17:21:49 +01:00
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rdm_aa_st_av = state_av_full_occ_2_rdm_aa_mo(l,k,j,i)
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rdm_bb_st_av = state_av_full_occ_2_rdm_bb_mo(l,k,j,i)
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rdm_ab_st_av = state_av_full_occ_2_rdm_ab_mo(l,k,j,i)
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rdm_tot_st_av = state_av_full_occ_2_rdm_spin_trace_mo(l,k,j,i)
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2020-03-22 17:15:39 +01:00
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wee_aa_st_av += vijkl * rdm_aa_st_av
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wee_bb_st_av += vijkl * rdm_bb_st_av
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wee_ab_st_av += vijkl * rdm_ab_st_av
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wee_tot_st_av += vijkl * rdm_tot_st_av
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enddo
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enddo
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enddo
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enddo
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print*,''
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print*,''
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print*,''
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print*,'STATE AVERAGE ENERGY '
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print*,'wee_aa_st_av = ',wee_aa_st_av
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print*,'wee_aa_st_av_2 = ',wee_aa_st_av_2
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print*,'wee_bb_st_av = ',wee_bb_st_av
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print*,'wee_bb_st_av_2 = ',wee_bb_st_av_2
|
|
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|
|
print*,'wee_ab_st_av = ',wee_ab_st_av
|
|
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print*,'wee_ab_st_av_2 = ',wee_ab_st_av_2
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|
print*,'Sum of components = ',wee_aa_st_av + wee_bb_st_av + wee_ab_st_av
|
|
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|
|
print*,'Sum of components_2 = ',wee_aa_st_av_2 + wee_bb_st_av_2 + wee_ab_st_av_2
|
|
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|
print*,''
|
|
|
|
|
print*,'Full energy '
|
|
|
|
|
print*,'wee_tot_st_av = ',wee_tot_st_av
|
|
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|
print*,'wee_tot_st_av_2 = ',wee_tot_st_av_2
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|
print*,'wee_tot_st_av_3 = ',wee_tot_st_av_3
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|
end
|
2021-01-24 11:22:03 +01:00
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