794 lines
39 KiB
Fortran
794 lines
39 KiB
Fortran
subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
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use bitmasks
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implicit none
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double precision , intent(inout) :: matrix_2h1p(N_det,N_det,*)
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integer :: i,j,r,a,b
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integer :: iorb, jorb, rorb, aorb, borb
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integer :: ispin,jspin
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integer :: idet,jdet
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integer(bit_kind) :: perturb_dets(N_int,2,n_act_orb,2,2)
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double precision :: perturb_dets_phase(n_act_orb,2,2)
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double precision :: perturb_dets_hij(n_act_orb,2,2)
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double precision :: coef_perturb_from_idet(n_act_orb,2,2,N_states,3)
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integer :: inint
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integer :: elec_num_tab_local(2),acu_elec
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integer(bit_kind) :: det_tmp(N_int,2)
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integer(bit_kind) :: det_tmp_j(N_int,2)
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integer :: exc(0:2,2,2)
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integer :: accu_elec
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double precision :: get_mo_bielec_integral
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double precision :: active_int(n_act_orb,2)
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double precision :: hij,phase
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integer :: index_orb_act_mono(N_det,6)
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!matrix_2h1p = 0.d0
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elec_num_tab_local = 0
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do inint = 1, N_int
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elec_num_tab_local(1) += popcnt(psi_det(inint,1,1))
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elec_num_tab_local(2) += popcnt(psi_det(inint,2,1))
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enddo
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do i = 1, n_inact_orb ! First inactive
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iorb = list_inact(i)
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do j = 1, n_inact_orb ! Second inactive
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jorb = list_inact(j)
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do r = 1, n_virt_orb ! First virtual
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rorb = list_virt(r)
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! take all the integral you will need for i,j,r fixed
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do a = 1, n_act_orb
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aorb = list_act(a)
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active_int(a,1) = get_mo_bielec_integral(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
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active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
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perturb_dets_phase(a,1,1) = -1000.d0
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perturb_dets_phase(a,1,2) = -1000.d0
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perturb_dets_phase(a,2,2) = -1000.d0
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perturb_dets_phase(a,2,1) = -1000.d0
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enddo
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integer :: degree(N_det)
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integer :: idx(0:N_det)
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double precision :: delta_e(n_act_orb,2,N_states)
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integer :: istate
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do idet = 1, N_det
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call get_excitation_degree_vector_mono_or_exchange(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx)
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! if(idet == 81)then
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! call get_excitation_degree_vector_mono_or_exchange_verbose(psi_det(1,1,1),psi_det(1,1,idet),degree,N_int,N_det,idx)
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! endif
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements
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do ispin = 1, 2 ! spin of the couple a-a^dagger (i,r)
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do jspin = 1, 2 ! spin of the couple z-a^dagger (j,a)
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if(ispin == jspin .and. iorb.le.jorb)cycle ! condition not to double count
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do a = 1, n_act_orb ! First active
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aorb = list_act(a)
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do inint = 1, N_int
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det_tmp(inint,1) = psi_det(inint,1,idet)
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det_tmp(inint,2) = psi_det(inint,2,idet)
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enddo
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! Do the excitation inactive -- > virtual
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call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin
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call set_bit_to_integer(rorb,det_tmp(1,ispin),N_int) ! particle in "rorb" of spin Ispin
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! Do the excitation inactive -- > active
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call clear_bit_to_integer(jorb,det_tmp(1,jspin),N_int) ! hole in "jorb" of spin Jspin
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call set_bit_to_integer(aorb,det_tmp(1,jspin),N_int) ! particle in "aorb" of spin Jspin
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! Check if the excitation is possible or not on psi_det(idet)
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accu_elec= 0
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do inint = 1, N_int
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accu_elec+= popcnt(det_tmp(inint,jspin))
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enddo
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if(accu_elec .ne. elec_num_tab_local(jspin))then
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perturb_dets_phase(a,jspin,ispin) = -1000.d0
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perturb_dets_hij(a,jspin,ispin) = 0.d0
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do istate = 1, N_states
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coef_perturb_from_idet(a,jspin,ispin,istate,1) = 0.d0
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coef_perturb_from_idet(a,jspin,ispin,istate,2) = 0.d0
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enddo
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cycle
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endif
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do inint = 1, N_int
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perturb_dets(inint,1,a,jspin,ispin) = det_tmp(inint,1)
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perturb_dets(inint,2,a,jspin,ispin) = det_tmp(inint,2)
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enddo
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call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int)
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perturb_dets_phase(a,jspin,ispin) = phase
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do istate = 1, N_states
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delta_e(a,jspin,istate) = one_creat(a,jspin,istate) &
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- fock_virt_total_spin_trace(rorb,istate) &
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+ fock_core_inactive_total_spin_trace(iorb,istate) &
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+ fock_core_inactive_total_spin_trace(jorb,istate)
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enddo
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if(ispin == jspin)then
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perturb_dets_hij(a,jspin,ispin) = phase * (active_int(a,2) - active_int(a,1) )
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else
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perturb_dets_hij(a,jspin,ispin) = phase * active_int(a,1)
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endif
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!!!!!!!!!!!!!!!!!!!!!1 Computation of the coefficient at first order coming from idet
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!!!!!!!!!!!!!!!!!!!!! for the excitation (i,j)(ispin,jspin) ---> (r,a)(ispin,jspin)
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do istate = 1, N_states
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coef_perturb_from_idet(a,jspin,ispin,istate,1) = perturb_dets_hij(a,jspin,ispin) / delta_e(a,jspin,istate)
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enddo
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enddo
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enddo
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enddo
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!!!!!!!!!!!!!!!!!!!!!!!!!!! determination of the connections between I and the other J determinants mono excited in the CAS
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!!!!!!!!!!!!!!!!!!!!!!!!!!!! the determinants I and J must be connected by the following operator
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!!!!!!!!!!!!!!!!!!!!!!!!!!!! <Jdet | a^{\dagger}_b a_{a} | Idet>
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!!!!!!!!!!!!!!!!!!!!!!!!!!!! <Jdet | K_{ab} | Idet>
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integer :: i_hole,i_part
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double precision :: hij_test
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double precision :: fock_operator_local(n_act_orb,n_act_orb,2)
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do jdet = 1, idx(0)
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if(idx(jdet).ne.idet)then
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if(degree(jdet)==1)then
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call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int)
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if (exc(0,1,1) == 1) then
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! Mono alpha
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i_hole = list_act_reverse(exc(1,1,1)) !!! a_a
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i_part = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_{b}
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kspin = 1 !!! kspin
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index_orb_act_mono(idx(jdet),1) = i_hole
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index_orb_act_mono(idx(jdet),2) = i_part
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index_orb_act_mono(idx(jdet),3) = kspin
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call i_H_j_dyall(psi_active(1,1,idet),psi_active(1,1,idx(jdet)),N_int,hij)
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fock_operator_local(i_hole,i_part,kspin) = hij * phase ! phase less fock operator
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fock_operator_local(i_part,i_hole,kspin) = hij * phase ! phase less fock operator
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else
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! Mono beta
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i_hole = list_act_reverse(exc(1,1,2)) !!! a_a
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i_part = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_{b}
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kspin = 2 !!! kspin
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index_orb_act_mono(idx(jdet),1) = i_hole
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index_orb_act_mono(idx(jdet),2) = i_part
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index_orb_act_mono(idx(jdet),3) = kspin
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call i_H_j_dyall(psi_active(1,1,idet),psi_active(1,1,idx(jdet)),N_int,hij)
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fock_operator_local(i_hole,i_part,kspin) = hij * phase ! phase less fock operator
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fock_operator_local(i_part,i_hole,kspin) = hij * phase ! phase less fock operator
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endif
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else if(degree(jdet)==2)then
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call get_double_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int)
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! Mono alpha
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index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,1)) !!! a_a
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index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_{b}
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index_orb_act_mono(idx(jdet),3) = 1
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! Mono beta
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index_orb_act_mono(idx(jdet),4) = list_act_reverse(exc(1,1,2)) !!! a_a
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index_orb_act_mono(idx(jdet),5) = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_{b}
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index_orb_act_mono(idx(jdet),6) = 2
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endif
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else
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index_orb_act_mono(idx(jdet),1) = -1
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endif
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enddo
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integer :: kspin
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integer :: corb,i_ok
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integer(bit_kind) :: det_tmp_bis(N_int,2)
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double precision :: hib , hab , hja
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double precision :: delta_e_ab(N_states)
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double precision :: hib_test,hja_test,hab_test
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do jdet = 1, idx(0)
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if(idx(jdet).ne.idet)then
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! CASE OF THE MONO EXCITATIONS
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if(degree(jdet) == 1)then
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! ! two determinants | Idet > and | Jdet > which are connected throw a mono excitation operator
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! ! are connected by the presence of the perturbers determinants |det_tmp>
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aorb = index_orb_act_mono(idx(jdet),1) ! a^{\dagger}_{aorb}
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borb = index_orb_act_mono(idx(jdet),2) ! a_{borb}
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kspin = index_orb_act_mono(idx(jdet),3) ! spin of the excitation
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do ispin = 1, 2 ! you loop on all possible spin for the excitation
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! a^{\dagger}_r a_{i} (ispin)
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! ! the determinants Idet and Jdet interact throw the following operator
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! ! | Jdet > = a_{borb,kspin} a^{\dagger}_{aorb, kspin} | Idet >
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do jspin = 1, 2
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if (jspin .ne. kspin)then
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do corb = 1, n_act_orb
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if(perturb_dets_phase(corb,jspin,ispin).le.-100d0)cycle
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! ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{corb,kspin} a_{jorb,kspin} a_{iorb,ispin} | Idet >
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do inint = 1, N_int
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det_tmp(inint,1) = perturb_dets(inint,1,corb,jspin,ispin)
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det_tmp(inint,2) = perturb_dets(inint,2,corb,jspin,ispin)
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det_tmp_bis(inint,1) = perturb_dets(inint,1,corb,jspin,ispin)
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det_tmp_bis(inint,2) = perturb_dets(inint,2,corb,jspin,ispin)
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enddo
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! ! < idet | H | det_tmp > = phase * (ir|cv)
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call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int)
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if(ispin == jspin)then
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hib= phase * (active_int(corb,1) - active_int(corb,2))
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else
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hib= phase * active_int(corb,1)
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endif
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! | det_tmp_bis > = a^{\dagger}_{borb,kspin} a_{aorb,kspin} | det_tmp >
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call do_mono_excitation(det_tmp_bis,list_act(aorb),list_act(borb),kspin,i_ok)
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if(i_ok .ne. 1)cycle
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call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int)
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! < det_tmp | H | det_tmp_bis > = F_{aorb,borb}
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hab = (fock_operator_local(aorb,borb,kspin) ) * phase
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! < jdet | H | det_tmp_bis > = phase * (ir|cv)
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call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int)
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if(ispin == jspin)then
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hja= phase * (active_int(corb,1) - active_int(corb,2))
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else
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hja= phase * (active_int(corb,1))
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endif
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do istate = 1, N_states
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delta_e_ab(istate) = delta_e(corb,jspin,istate) + one_anhil_one_creat(borb,aorb,kspin,kspin,istate)
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matrix_2h1p(idx(jdet),idet,istate) = matrix_2h1p(idx(jdet),idet,istate) + &
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hib / delta_e(corb,jspin,istate) * hab / delta_e_ab(istate) * hja
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! ! < det_tmp | H | Idet > / delta_E (Idet --> det_tmp )
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! ! < det_tmp | H | det_tmp_bis > / delta_E (Idet --> det_tmp --> det_tmp_bis)
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! ! < det_tmp_bis | H | Jdet >
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enddo
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enddo ! corb
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else
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if(ispin == kspin .and. iorb.le.jorb)cycle ! condition not to double count
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do corb = 1, n_act_orb
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if(corb == aorb .or. corb == borb) cycle
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if(perturb_dets_phase(corb,jspin,ispin).le.-100d0)cycle
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! ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{vorb,kspin} a_{corb,jspin} a_{iorb,ispin} | Idet >
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do inint = 1, N_int
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det_tmp(inint,1) = perturb_dets(inint,1,corb,jspin,ispin)
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det_tmp(inint,2) = perturb_dets(inint,2,corb,jspin,ispin)
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det_tmp_bis(inint,1) = perturb_dets(inint,1,corb,jspin,ispin)
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det_tmp_bis(inint,2) = perturb_dets(inint,2,corb,jspin,ispin)
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enddo
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! < idet | H | det_tmp > = phase * ( (ir|cv) - (iv|cr) )
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call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int)
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if(ispin == jspin)then
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hib= phase * (active_int(corb,1) - active_int(corb,2))
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else
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hib= phase * active_int(corb,1)
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endif
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! | det_tmp_bis > = a^{\dagger}_{borb,kspin} a_{aorb,kspin} | det_tmp >
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call do_mono_excitation(det_tmp_bis,list_act(aorb),list_act(borb),kspin,i_ok)
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if(i_ok .ne. 1)cycle
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call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int)
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! ! < det_tmp | H | det_tmp_bis > = F_{aorb,borb}
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hab = fock_operator_local(aorb,borb,kspin) * phase
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! if(isnan(hab))then
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if(hab /= hab)then
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print*, '2'
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stop
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endif
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! < jdet | H | det_tmp_bis > = phase * ( (ir|cv) - (iv|cr) )
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call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int)
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if(ispin == jspin)then
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hja= phase * (active_int(corb,1) - active_int(corb,2))
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else
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hja= phase * (active_int(corb,1))
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endif
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do istate = 1, N_states
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delta_e_ab(istate) = delta_e(corb,jspin,istate) + one_anhil_one_creat(borb,aorb,kspin,kspin,istate)
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matrix_2h1p(idx(jdet),idet,istate) = matrix_2h1p(idx(jdet),idet,istate) + &
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hib / delta_e(corb,jspin,istate) * hab / delta_e_ab(istate) * hja
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! ! < det_tmp | H | Idet > / delta_E (Idet --> det_tmp )
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! ! < det_tmp | H | det_tmp_bis > / delta_E (Idet --> det_tmp --> det_tmp_bis)
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! ! < det_tmp_bis | H | Jdet >
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enddo
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enddo ! corb
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endif
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enddo
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enddo
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!
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else !! Double excitation operators
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!
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if (index_orb_act_mono(idx(jdet),1) == index_orb_act_mono(idx(jdet),5))then !! spin exchange
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do ispin = 1, 2 ! you loop on all possible spin for the excitation
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! a^{\dagger}_r a_{i} (ispin)
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!!! ! first combination of spin :: | det_tmp > = a^{\dagger}_{aorb,beta} | Idet >
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jspin = 2
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aorb = index_orb_act_mono(idx(jdet),1) ! hole of the alpha electron
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borb = index_orb_act_mono(idx(jdet),2) ! particle of the alpha electron
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if(perturb_dets_phase(aorb,jspin,ispin).le.-100d0)cycle
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do inint = 1, N_int
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det_tmp(inint,1) = perturb_dets(inint,1,aorb,jspin,ispin)
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det_tmp(inint,2) = perturb_dets(inint,2,aorb,jspin,ispin)
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det_tmp_bis(inint,1) = perturb_dets(inint,1,aorb,jspin,ispin)
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det_tmp_bis(inint,2) = perturb_dets(inint,2,aorb,jspin,ispin)
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enddo
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! | det_tmp > = a^{\dagger}_{aorb,beta} | Idet >
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call get_double_excitation(det_tmp,psi_det(1,1,idet),exc,phase,N_int)
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if(ispin == jspin)then
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hib= phase * (active_int(aorb,1) - active_int(aorb,2))
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else
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hib= phase * (active_int(aorb,1))
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endif
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if(hib .ne. perturb_dets_hij(aorb,jspin,ispin))then
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print*, 'pb !!'
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print*, 'hib .ne. perturb_dets_hij(aorb,jspin,ispin)'
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stop
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endif
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enddo !! ispin
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else if(index_orb_act_mono(idx(jdet),1) == index_orb_act_mono(idx(jdet),4))then !! closed shell double excitation
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else
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call get_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,degree_scalar,phase,N_int)
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integer :: h1,h2,p1,p2,s1,s2 , degree_scalar
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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print*, h1,p1,h2,p2,s1,s2
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call debug_det(psi_det(1,1,idet),N_int)
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call debug_det(psi_det(1,1,idx(jdet)),N_int)
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print*, idet,idx(jdet)
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print*, 'pb !!!!!!!!!!!!!'
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call get_excitation_degree_vector_mono_or_exchange_verbose(psi_det(1,1,1),psi_det(1,1,idet),degree,N_int,N_det,idx)
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stop
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endif
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endif
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else
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!! diagonal part of the dressing : interaction of | Idet > with all the perturbers generated by the excitations
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!!
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!! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{aorb,kspin} a_{jorb,kspin} a_{iorb,ispin} | Idet >
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!!do ispin = 1, 2
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!! do kspin = 1, 2
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!! if(ispin == kspin .and. iorb.le.jorb)cycle ! condition not to double count
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!! do a = 1, n_act_orb ! First active
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!! do istate = 1, N_states
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!! matrix_2h1p(idet,idet,istate) += coef_perturb_from_idet(a,kspin,ispin,istate,2) * perturb_dets_hij(a,kspin,ispin)
|
|
!! enddo
|
|
!! enddo
|
|
!! enddo
|
|
!!enddo
|
|
!
|
|
endif
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
|
|
|
|
|
|
|
|
end
|
|
|
|
|
|
subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
|
|
use bitmasks
|
|
implicit none
|
|
double precision , intent(inout) :: matrix_1h2p(N_det,N_det,*)
|
|
integer :: i,v,r,a,b,c
|
|
integer :: iorb, vorb, rorb, aorb, borb,corb
|
|
integer :: ispin,jspin
|
|
integer :: idet,jdet
|
|
integer(bit_kind) :: perturb_dets(N_int,2,n_act_orb,2,2)
|
|
double precision :: perturb_dets_phase(n_act_orb,2,2)
|
|
double precision :: perturb_dets_hij(n_act_orb,2,2)
|
|
double precision :: perturb_dets_hpsi0(n_act_orb,2,2,N_states)
|
|
double precision :: coef_perturb_from_idet(n_act_orb,2,2,N_states,2)
|
|
logical :: already_generated(n_act_orb,2,2)
|
|
integer :: inint
|
|
integer :: elec_num_tab_local(2),acu_elec
|
|
integer(bit_kind) :: det_tmp(N_int,2)
|
|
integer(bit_kind) :: det_tmp_j(N_int,2)
|
|
integer :: exc(0:2,2,2)
|
|
integer :: accu_elec
|
|
double precision :: get_mo_bielec_integral
|
|
double precision :: active_int(n_act_orb,2)
|
|
double precision :: hij,phase
|
|
double precision :: accu_contrib
|
|
integer :: degree(N_det)
|
|
integer :: idx(0:N_det)
|
|
double precision :: delta_e(n_act_orb,2,N_states)
|
|
integer :: istate
|
|
integer :: index_orb_act_mono(N_det,6)
|
|
double precision :: delta_e_inactive_virt(N_states)
|
|
integer :: kspin
|
|
double precision :: delta_e_ja(N_states)
|
|
double precision :: hja
|
|
double precision :: contrib_hij
|
|
double precision :: fock_operator_local(n_act_orb,n_act_orb,2)
|
|
double precision :: fock_operator_from_core(n_act_orb,n_act_orb)
|
|
double precision :: fock_operator_from_virt(n_act_orb,n_act_orb)
|
|
double precision :: fock_operator_from_act(n_act_orb,n_act_orb,n_act_orb,2)
|
|
accu_contrib = 0.d0
|
|
!matrix_1h2p = 0.d0
|
|
|
|
elec_num_tab_local = 0
|
|
do inint = 1, N_int
|
|
elec_num_tab_local(1) += popcnt(psi_det(inint,1,1))
|
|
elec_num_tab_local(2) += popcnt(psi_det(inint,2,1))
|
|
enddo
|
|
do i = 1, n_inact_orb ! First inactive
|
|
iorb = list_inact(i)
|
|
do v = 1, n_virt_orb ! First virtual
|
|
vorb = list_virt(v)
|
|
do r = 1, n_virt_orb ! Second virtual
|
|
rorb = list_virt(r)
|
|
! take all the integral you will need for i,j,r fixed
|
|
do a = 1, n_act_orb
|
|
aorb = list_act(a)
|
|
active_int(a,1) = get_mo_bielec_integral(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
|
|
active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
|
|
perturb_dets_phase(a,1,1) = -1000.d0
|
|
perturb_dets_phase(a,1,2) = -1000.d0
|
|
perturb_dets_phase(a,2,2) = -1000.d0
|
|
perturb_dets_phase(a,2,1) = -1000.d0
|
|
already_generated(a,1,1) = .False.
|
|
already_generated(a,1,2) = .False.
|
|
already_generated(a,2,2) = .False.
|
|
already_generated(a,2,1) = .False.
|
|
enddo
|
|
|
|
|
|
do istate = 1, N_states
|
|
delta_e_inactive_virt(istate) = &
|
|
- fock_virt_total_spin_trace(rorb,istate) &
|
|
- fock_virt_total_spin_trace(vorb,istate) &
|
|
+ fock_core_inactive_total_spin_trace(iorb,istate)
|
|
enddo
|
|
do idet = 1, N_det
|
|
call get_excitation_degree_vector_mono_or_exchange(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx)
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements
|
|
do ispin = 1, 2 ! spin of the couple a-a^dagger (iorb,rorb)
|
|
do jspin = 1, 2 ! spin of the couple a-a^dagger (aorb,vorb)
|
|
do a = 1, n_act_orb ! First active
|
|
aorb = list_act(a)
|
|
do istate = 1, N_states
|
|
perturb_dets_hpsi0(a,jspin,ispin,istate) = 0.d0
|
|
coef_perturb_from_idet(a,jspin,ispin,istate,1) = 0.d0
|
|
coef_perturb_from_idet(a,jspin,ispin,istate,2) = 0.d0
|
|
enddo
|
|
if(ispin == jspin .and. vorb.le.rorb)cycle ! condition not to double count
|
|
do inint = 1, N_int
|
|
det_tmp(inint,1) = psi_det(inint,1,idet)
|
|
det_tmp(inint,2) = psi_det(inint,2,idet)
|
|
enddo
|
|
! Do the excitation inactive -- > virtual
|
|
call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin
|
|
call set_bit_to_integer(rorb,det_tmp(1,ispin),N_int) ! particle in "rorb" of spin Ispin
|
|
|
|
! Do the excitation active -- > virtual
|
|
call clear_bit_to_integer(aorb,det_tmp(1,jspin),N_int) ! hole in "aorb" of spin Jspin
|
|
call set_bit_to_integer(vorb,det_tmp(1,jspin),N_int) ! particle in "vorb" of spin Jspin
|
|
|
|
! Check if the excitation is possible or not on psi_det(idet)
|
|
accu_elec= 0
|
|
do inint = 1, N_int
|
|
accu_elec+= popcnt(det_tmp(inint,jspin))
|
|
enddo
|
|
if(accu_elec .ne. elec_num_tab_local(jspin))then
|
|
perturb_dets_phase(a,jspin,ispin) = -1000.0d0
|
|
perturb_dets_hij(a,jspin,ispin) = 0.d0
|
|
do istate = 1, N_states
|
|
coef_perturb_from_idet(a,jspin,ispin,istate,1) = 0.d0
|
|
coef_perturb_from_idet(a,jspin,ispin,istate,2) = 0.d0
|
|
enddo
|
|
cycle
|
|
endif
|
|
do inint = 1, N_int
|
|
perturb_dets(inint,1,a,jspin,ispin) = det_tmp(inint,1)
|
|
perturb_dets(inint,2,a,jspin,ispin) = det_tmp(inint,2)
|
|
enddo
|
|
do inint = 1, N_int
|
|
det_tmp(inint,1) = perturb_dets(inint,1,a,jspin,ispin)
|
|
det_tmp(inint,2) = perturb_dets(inint,2,a,jspin,ispin)
|
|
enddo
|
|
|
|
call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int)
|
|
perturb_dets_phase(a,jspin,ispin) = phase
|
|
|
|
do istate = 1, N_states
|
|
delta_e(a,jspin,istate) = one_anhil(a,jspin,istate) + delta_e_inactive_virt(istate)
|
|
enddo
|
|
if(ispin == jspin)then
|
|
perturb_dets_hij(a,jspin,ispin) = phase * (active_int(a,1) - active_int(a,2) )
|
|
else
|
|
perturb_dets_hij(a,jspin,ispin) = phase * active_int(a,1)
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!! determination of the connections between I and the other J determinants mono excited in the CAS
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!! the determinants I and J must be connected by the following operator
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!! <Jdet | a^{\dagger}_b a_{a} | Idet>
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!! <Jdet | K_{ab} | Idet>
|
|
integer :: i_hole,i_part
|
|
double precision :: hij_test
|
|
do jdet = 1, idx(0)
|
|
if(idx(jdet).ne.idet)then
|
|
if(degree(jdet)==1)then
|
|
call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int)
|
|
if (exc(0,1,1) == 1) then
|
|
! Mono alpha
|
|
i_hole = list_act_reverse(exc(1,1,1)) !!! a_a
|
|
i_part = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_{b}
|
|
kspin = 1 !!! kspin
|
|
index_orb_act_mono(idx(jdet),1) = i_hole
|
|
index_orb_act_mono(idx(jdet),2) = i_part
|
|
index_orb_act_mono(idx(jdet),3) = kspin
|
|
call i_H_j_dyall(psi_active(1,1,idet),psi_active(1,1,idx(jdet)),N_int,hij)
|
|
fock_operator_local(i_hole,i_part,kspin) = hij * phase ! phase less fock operator
|
|
fock_operator_local(i_part,i_hole,kspin) = hij * phase ! phase less fock operator
|
|
else
|
|
! Mono beta
|
|
i_hole = list_act_reverse(exc(1,1,2)) !!! a_a
|
|
i_part = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_{b}
|
|
kspin = 2 !!! kspin
|
|
index_orb_act_mono(idx(jdet),1) = i_hole
|
|
index_orb_act_mono(idx(jdet),2) = i_part
|
|
index_orb_act_mono(idx(jdet),3) = kspin
|
|
call i_H_j_dyall(psi_active(1,1,idet),psi_active(1,1,idx(jdet)),N_int,hij)
|
|
fock_operator_local(i_hole,i_part,kspin) = hij * phase ! phase less fock operator
|
|
fock_operator_local(i_part,i_hole,kspin) = hij * phase ! phase less fock operator
|
|
endif
|
|
else if(degree(jdet)==2)then
|
|
call get_double_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int)
|
|
! Mono alpha
|
|
index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,1)) !!! a_a
|
|
index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_{b}
|
|
index_orb_act_mono(idx(jdet),3) = 1
|
|
! Mono beta
|
|
index_orb_act_mono(idx(jdet),4) = list_act_reverse(exc(1,1,2)) !!! a_a
|
|
index_orb_act_mono(idx(jdet),5) = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_{b}
|
|
index_orb_act_mono(idx(jdet),6) = 2
|
|
endif
|
|
else
|
|
index_orb_act_mono(idx(jdet),1) = -1
|
|
endif
|
|
enddo
|
|
|
|
integer ::dorb,i_ok
|
|
integer(bit_kind) :: det_tmp_bis(N_int,2)
|
|
double precision :: hib , hab
|
|
double precision :: delta_e_ab(N_states)
|
|
double precision :: hib_test,hja_test,hab_test
|
|
|
|
|
|
do jdet = 1, idx(0)
|
|
if(idx(jdet).ne.idet)then
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! CASE OF THE MONO EXCITATIONS
|
|
if(degree(jdet) == 1)then
|
|
! two determinants | Idet > and | Jdet > which are connected throw a mono excitation operator
|
|
! are connected by the presence of the perturbers determinants |det_tmp>
|
|
aorb = index_orb_act_mono(idx(jdet),1) ! a_{aorb}
|
|
borb = index_orb_act_mono(idx(jdet),2) ! a^{\dagger}_{borb}
|
|
kspin = index_orb_act_mono(idx(jdet),3) ! spin of the excitation
|
|
! the determinants Idet and Jdet interact throw the following operator
|
|
! | Jdet > = a^{\dagger}_{borb,kspin} a_{aorb, kspin} | Idet >
|
|
|
|
do ispin = 1, 2 ! you loop on all possible spin for the excitation
|
|
! a^{\dagger}_r a_{i} (ispin)
|
|
if(ispin == kspin .and. vorb.le.rorb)cycle ! condition not to double count
|
|
do jspin = 1, 2
|
|
if (jspin .ne. kspin)then
|
|
do corb = 1, n_act_orb
|
|
if(perturb_dets_phase(corb,jspin,ispin).le.-100d0)cycle
|
|
! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{vorb,kspin} a_{corb,kspin} a_{iorb,ispin} | Idet >
|
|
do inint = 1, N_int
|
|
det_tmp(inint,1) = perturb_dets(inint,1,corb,jspin,ispin)
|
|
det_tmp(inint,2) = perturb_dets(inint,2,corb,jspin,ispin)
|
|
det_tmp_bis(inint,1) = perturb_dets(inint,1,corb,jspin,ispin)
|
|
det_tmp_bis(inint,2) = perturb_dets(inint,2,corb,jspin,ispin)
|
|
enddo
|
|
! < idet | H | det_tmp > = phase * (ir|cv)
|
|
call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int)
|
|
if(ispin == jspin)then
|
|
hib= phase * (active_int(corb,1) - active_int(corb,2))
|
|
else
|
|
hib= phase * active_int(corb,1)
|
|
endif
|
|
|
|
! | det_tmp_bis > = a^{\dagger}_{borb,kspin} a_{aorb,kspin} | det_tmp >
|
|
call do_mono_excitation(det_tmp_bis,list_act(aorb),list_act(borb),kspin,i_ok)
|
|
if(i_ok .ne. 1)cycle
|
|
call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int)
|
|
|
|
! < det_tmp | H | det_tmp_bis > = F_{aorb,borb}
|
|
hab = (fock_operator_local(aorb,borb,kspin) ) * phase
|
|
! < jdet | H | det_tmp_bis > = phase * (ir|cv)
|
|
call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int)
|
|
if(ispin == jspin)then
|
|
hja= phase * (active_int(corb,1) - active_int(corb,2))
|
|
else
|
|
hja= phase * (active_int(corb,1))
|
|
endif
|
|
do istate = 1, N_states
|
|
delta_e_ab(istate) = delta_e(corb,jspin,istate) + one_anhil_one_creat(borb,aorb,kspin,kspin,istate)
|
|
matrix_1h2p(idx(jdet),idet,istate) = matrix_1h2p(idx(jdet),idet,istate) + &
|
|
hib / delta_e(corb,jspin,istate) * hab / delta_e_ab(istate) * hja
|
|
! < det_tmp | H | Idet > / delta_E (Idet --> det_tmp )
|
|
! < det_tmp | H | det_tmp_bis > / delta_E (Idet --> det_tmp --> det_tmp_bis)
|
|
! < det_tmp_bis | H | Jdet >
|
|
enddo
|
|
enddo ! corb
|
|
else
|
|
do corb = 1, n_act_orb
|
|
if(corb == aorb .or. corb == borb) cycle
|
|
if(perturb_dets_phase(corb,jspin,ispin).le.-100d0)cycle
|
|
! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{vorb,kspin} a_{corb,jspin} a_{iorb,ispin} | Idet >
|
|
do inint = 1, N_int
|
|
det_tmp(inint,1) = perturb_dets(inint,1,corb,jspin,ispin)
|
|
det_tmp(inint,2) = perturb_dets(inint,2,corb,jspin,ispin)
|
|
det_tmp_bis(inint,1) = perturb_dets(inint,1,corb,jspin,ispin)
|
|
det_tmp_bis(inint,2) = perturb_dets(inint,2,corb,jspin,ispin)
|
|
enddo
|
|
! < idet | H | det_tmp > = phase * ( (ir|cv) - (iv|cr) )
|
|
call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int)
|
|
if(ispin == jspin)then
|
|
hib= phase * (active_int(corb,1) - active_int(corb,2))
|
|
else
|
|
hib= phase * active_int(corb,1)
|
|
endif
|
|
! | det_tmp_bis > = a^{\dagger}_{borb,kspin} a_{aorb,kspin} | det_tmp >
|
|
call do_mono_excitation(det_tmp_bis,list_act(aorb),list_act(borb),kspin,i_ok)
|
|
if(i_ok .ne. 1)cycle
|
|
call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int)
|
|
! ! < det_tmp | H | det_tmp_bis > = F_{aorb,borb}
|
|
hab = fock_operator_local(aorb,borb,kspin) * phase
|
|
! < jdet | H | det_tmp_bis > = phase * ( (ir|cv) - (iv|cr) )
|
|
call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int)
|
|
if(ispin == jspin)then
|
|
hja= phase * (active_int(corb,1) - active_int(corb,2))
|
|
else
|
|
hja= phase * (active_int(corb,1))
|
|
endif
|
|
do istate = 1, N_states
|
|
delta_e_ab(istate) = delta_e(corb,jspin,istate) + one_anhil_one_creat(borb,aorb,kspin,kspin,istate)
|
|
matrix_1h2p(idx(jdet),idet,istate) = matrix_1h2p(idx(jdet),idet,istate) + &
|
|
hib / delta_e(corb,jspin,istate) * hab / delta_e_ab(istate) * hja
|
|
! < det_tmp | H | Idet > / delta_E (Idet --> det_tmp )
|
|
! < det_tmp | H | det_tmp_bis > / delta_E (Idet --> det_tmp --> det_tmp_bis)
|
|
! < det_tmp_bis | H | Jdet >
|
|
enddo
|
|
enddo ! corb
|
|
|
|
endif
|
|
enddo ! jspin
|
|
enddo ! ispin
|
|
else
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Case of double excitations !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
! a^{\dagger}_r a_{i} (ispin)
|
|
aorb = index_orb_act_mono(idx(jdet),4) ! hole of a beta electron
|
|
borb = index_orb_act_mono(idx(jdet),5) ! propagation of the hole :: mono excitation of alpha spin
|
|
do ispin = 1, 2 ! you loop on all possible spin for the excitation
|
|
! a^{\dagger}_r a_{i} (ispin)
|
|
! ! first combination of spin :: | det_tmp > = a_{aorb,beta} | Idet >
|
|
jspin = 2
|
|
if(perturb_dets_phase(aorb,jspin,ispin).le.-100d0)cycle
|
|
do inint = 1, N_int
|
|
det_tmp(inint,1) = perturb_dets(inint,1,aorb,jspin,ispin)
|
|
det_tmp(inint,2) = perturb_dets(inint,2,aorb,jspin,ispin)
|
|
det_tmp_bis(inint,1) = perturb_dets(inint,1,aorb,jspin,ispin)
|
|
det_tmp_bis(inint,2) = perturb_dets(inint,2,aorb,jspin,ispin)
|
|
enddo
|
|
call get_double_excitation(det_tmp,psi_det(1,1,idet),exc,phase,N_int)
|
|
if(ispin == jspin)then
|
|
hib= phase * (active_int(borb,1) - active_int(borb,2))
|
|
else
|
|
hib= phase * (active_int(borb,1))
|
|
endif
|
|
if( index_orb_act_mono(idx(jdet),1) == index_orb_act_mono(idx(jdet),5))then
|
|
call do_mono_excitation(det_tmp_bis,list_act(borb),list_act(aorb),1,i_ok)
|
|
if(i_ok .ne. 1)then
|
|
call debug_det(psi_det(1,1,idet),N_int)
|
|
call debug_det(psi_det(1,1,idx(jdet)),N_int)
|
|
print*, aorb, borb
|
|
call debug_det(det_tmp,N_int)
|
|
stop
|
|
endif
|
|
else
|
|
call do_mono_excitation(det_tmp_bis,list_act(aorb),list_act(borb),1,i_ok)
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endif
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if(i_ok .ne. 1)cycle
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call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int)
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! < det_tmp | H | det_tmp_bis > = F_{aorb,borb}
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if (aorb == borb)then
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print*, 'iahaha'
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stop
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endif
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hab = fock_operator_local(aorb,borb,1) * phase
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call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int)
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if(ispin == jspin)then
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hja= phase * (active_int(borb,1) - active_int(borb,2))
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else
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hja= phase * (active_int(borb,1))
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endif
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do istate = 1, N_states
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delta_e_ab(istate) = delta_e(aorb,jspin,istate) + one_anhil_one_creat(borb,aorb,1,1,istate)
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matrix_1h2p(idx(jdet),idet,istate) = matrix_1h2p(idx(jdet),idet,istate) + &
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hib / delta_e(aorb,jspin,istate) * hab / delta_e_ab(istate) * hja
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! < det_tmp | H | Idet > / delta_E (Idet --> det_tmp )
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! < det_tmp | H | det_tmp_bis > / delta_E (Idet --> det_tmp --> det_tmp_bis)
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! < det_tmp_bis | H | Jdet >
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enddo !! istate
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! ! second combination of spin :: | det_tmp > = a_{aorb,alpha} | Idet >
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jspin = 1
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if(perturb_dets_phase(aorb,jspin,ispin).le.-100d0)cycle
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do inint = 1, N_int
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det_tmp(inint,1) = perturb_dets(inint,1,aorb,jspin,ispin)
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det_tmp(inint,2) = perturb_dets(inint,2,aorb,jspin,ispin)
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det_tmp_bis(inint,1) = perturb_dets(inint,1,aorb,jspin,ispin)
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det_tmp_bis(inint,2) = perturb_dets(inint,2,aorb,jspin,ispin)
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enddo
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call get_double_excitation(det_tmp,psi_det(1,1,idet),exc,phase,N_int)
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if(ispin == jspin)then
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hib= phase * (active_int(borb,1) - active_int(borb,2))
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else
|
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hib= phase * (active_int(borb,1))
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endif
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if( index_orb_act_mono(idx(jdet),1) == index_orb_act_mono(idx(jdet),5))then
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call do_mono_excitation(det_tmp_bis,list_act(borb),list_act(aorb),2,i_ok)
|
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if(i_ok .ne. 1)then
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call debug_det(psi_det(1,1,idet),N_int)
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call debug_det(psi_det(1,1,idx(jdet)),N_int)
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print*, aorb, borb
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call debug_det(det_tmp,N_int)
|
|
stop
|
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endif
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else
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call do_mono_excitation(det_tmp_bis,list_act(aorb),list_act(borb),2,i_ok)
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endif
|
|
|
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if(i_ok .ne. 1)cycle
|
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call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int)
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|
! < det_tmp | H | det_tmp_bis > = F_{aorb,borb}
|
|
hab = fock_operator_local(aorb,borb,2) * phase
|
|
call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int)
|
|
if(ispin == jspin)then
|
|
hja= phase * (active_int(borb,1) - active_int(borb,2))
|
|
else
|
|
hja= phase * (active_int(borb,1))
|
|
endif
|
|
do istate = 1, N_states
|
|
delta_e_ab(istate) = delta_e(aorb,jspin,istate) + one_anhil_one_creat(borb,aorb,1,1,istate)
|
|
matrix_1h2p(idx(jdet),idet,istate) = matrix_1h2p(idx(jdet),idet,istate) + &
|
|
hib / delta_e(aorb,jspin,istate) * hab / delta_e_ab(istate) * hja
|
|
! < det_tmp | H | Idet > / delta_E (Idet --> det_tmp )
|
|
! < det_tmp | H | det_tmp_bis > / delta_E (Idet --> det_tmp --> det_tmp_bis)
|
|
! < det_tmp_bis | H | Jdet >
|
|
enddo !! istate
|
|
enddo !! ispin
|
|
|
|
|
|
endif !! en of test if jdet is a single or a double excitation of type K_ab
|
|
|
|
else !! jdet is idet
|
|
! diagonal part of the dressing : interaction of | Idet > with all the perturbers generated by the excitations
|
|
!
|
|
! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{vorb,kspin} a_{aorb,kspin} a_{iorb,ispin} | Idet >
|
|
do ispin = 1, 2
|
|
do kspin = 1, 2
|
|
do a = 1, n_act_orb ! First active
|
|
if( perturb_dets_phase(a,kspin,ispin) .le. -10.d0)cycle
|
|
if(ispin == kspin .and. vorb.le.rorb)cycle ! condition not to double count
|
|
contrib_hij = perturb_dets_hij(a,kspin,ispin) * perturb_dets_hij(a,kspin,ispin)
|
|
do istate = 1, N_states
|
|
! matrix_1h2p(idet,idet,istate) += contrib_hij * delta_e(a,kspin,istate)
|
|
! perturb_dets_hpsi0(a,kspin,ispin,istate) += psi_coef(idet,istate) * perturb_dets_hij(a,kspin,ispin)
|
|
! coef_perturb_from_idet(a,kspin,ispin,istate,1) += psi_coef(idet,istate) &
|
|
! * perturb_dets_hij(a,kspin,ispin) * delta_e(a,kspin,istate)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
endif
|
|
|
|
enddo !! jdet
|
|
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
|
|
|
|
|
|
|
|
end
|
|
|