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https://github.com/LCPQ/quantum_package
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284 lines
13 KiB
Fortran
284 lines
13 KiB
Fortran
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subroutine give_2p_new(matrix_2p)
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use bitmasks
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implicit none
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double precision , intent(inout) :: matrix_2p(N_det,N_det,*)
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integer :: i,v,r,a,b,c
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integer :: iorb, vorb, rorb, aorb, borb,corb
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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,n_act_orb,2,2)
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double precision :: perturb_dets_phase(n_act_orb,n_act_orb,2,2)
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double precision :: perturb_dets_hij(n_act_orb,n_act_orb,2,2)
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double precision :: perturb_dets_hpsi0(n_act_orb,n_act_orb,2,2,N_states)
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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,n_act_orb,2)
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double precision :: hij,phase
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double precision :: accu_contrib(N_states)
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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,n_act_orb,2,2,N_states)
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double precision :: delta_e_inv(n_act_orb,n_act_orb,2,2,N_states)
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double precision :: delta_e_inactive_virt(N_states)
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integer :: istate
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integer :: index_orb_act_mono(N_det,6)
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integer :: kspin
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double precision :: delta_e_ja(N_states)
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double precision :: hja
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double precision :: contrib_hij
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double precision :: fock_operator_local(n_act_orb,n_act_orb,2)
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double precision :: hij_test
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integer ::i_ok
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integer(bit_kind) :: det_tmp_bis(N_int,2)
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double precision :: hib , hab
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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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integer :: i_hole,i_part
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double precision :: hia,hjb
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integer :: other_spin(2)
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other_spin(1) = 2
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other_spin(2) = 1
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accu_contrib = 0.d0
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!matrix_2p = 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 v = 1, n_virt_orb ! First virtual
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vorb = list_virt(v)
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do r = 1, n_virt_orb ! Second virtual
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rorb = list_virt(r)
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! take all the integral you will need for r,v fixed
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do a = 1, n_act_orb
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aorb = list_act(a)
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do b = 1, n_act_orb
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borb = list_act(b)
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active_int(a,b,1) = get_mo_bielec_integral(aorb,borb,rorb,vorb,mo_integrals_map) ! direct ( a--> r | b--> v )
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active_int(a,b,2) = get_mo_bielec_integral(aorb,borb,vorb,rorb,mo_integrals_map) ! exchange ( b--> r | a--> v )
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perturb_dets_phase(a,b,1,1) = -1000.d0
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perturb_dets_phase(a,b,1,2) = -1000.d0
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perturb_dets_phase(a,b,2,2) = -1000.d0
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perturb_dets_phase(a,b,2,1) = -1000.d0
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perturb_dets_phase(b,a,1,1) = -1000.d0
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perturb_dets_phase(b,a,1,2) = -1000.d0
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perturb_dets_phase(b,a,2,2) = -1000.d0
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perturb_dets_phase(b,a,2,1) = -1000.d0
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enddo
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enddo
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do istate = 1, N_states
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delta_e_inactive_virt(istate) = &
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- fock_virt_total_spin_trace(rorb,istate) &
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- fock_virt_total_spin_trace(vorb,istate)
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enddo
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do idet = 1, N_det
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! call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx)
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call get_excitation_degree_vector(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements
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do ispin = 1, 2 ! spin of the couple a-a^dagger (aorb,rorb)
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do jspin = 1, 2 ! spin of the couple a-a^dagger (borb,vorb)
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do b = 1, n_act_orb ! First active
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borb = list_act(b)
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do a = 1, n_act_orb ! First active
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aorb = list_act(a)
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! if(ispin == 2.and. jspin ==1)then
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! perturb_dets_phase(a,b,ispin,jspin) = -1000.0d0
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! perturb_dets_hij(a,b,ispin,jspin) = 0.d0
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! cycle ! condition not to double count
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! endif
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if(ispin == jspin .and. vorb.le.rorb)then
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perturb_dets_phase(a,b,ispin,jspin) = -1000.0d0
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perturb_dets_hij(a,b,ispin,jspin) = 0.d0
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cycle ! condition not to double count
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endif
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if(ispin == jspin .and. aorb.le.borb) then
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perturb_dets_phase(a,b,ispin,jspin) = -1000.0d0
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perturb_dets_hij(a,b,ispin,jspin) = 0.d0
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cycle ! condition not to double count
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endif
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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 (aorb,ispin) --> (rorb,ispin)
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call clear_bit_to_integer(aorb,det_tmp(1,ispin),N_int) ! hole in "aorb" 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 (borb,jspin) --> (vorb,jspin)
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call clear_bit_to_integer(borb,det_tmp(1,jspin),N_int) ! hole in "borb" of spin Jspin
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call set_bit_to_integer(vorb,det_tmp(1,jspin),N_int) ! particle in "vorb" 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,1)) + popcnt(det_tmp(inint,2))
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enddo
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if(accu_elec .ne. elec_num_tab_local(2)+elec_num_tab_local(1))then
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perturb_dets_phase(a,b,ispin,jspin) = -1000.0d0
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perturb_dets_hij(a,b,ispin,jspin) = 0.d0
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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,b,ispin,jspin) = det_tmp(inint,1)
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perturb_dets(inint,2,a,b,ispin,jspin) = 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,b,ispin,jspin) = phase
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do istate = 1, N_states
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delta_e(a,b,ispin,jspin,istate) = two_anhil(a,b,ispin,jspin,istate) + delta_e_inactive_virt(istate)
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delta_e_inv(a,b,ispin,jspin,istate) = 1.d0 / delta_e(a,b,ispin,jspin,istate)
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enddo
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if(ispin == jspin)then
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perturb_dets_hij(a,b,ispin,jspin) = phase * (active_int(a,b,2) - active_int(a,b,1) )
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else
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perturb_dets_hij(a,b,ispin,jspin) = phase * active_int(a,b,1)
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endif
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call i_H_j(psi_det(1,1,idet),det_tmp,N_int,hij)
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if(hij.ne.perturb_dets_hij(a,b,ispin,jspin))then
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print*, active_int(a,b,1) , active_int(b,a,1)
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double precision :: hmono,hdouble
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call i_H_j_verbose(psi_det(1,1,idet),det_tmp,N_int,hij,hmono,hdouble)
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print*, 'pb !! hij.ne.perturb_dets_hij(a,b,ispin,jspin)'
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print*, ispin,jspin
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print*, aorb,rorb,borb,vorb
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print*, hij,perturb_dets_hij(a,b,ispin,jspin)
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call debug_det(psi_det(1,1,idet),N_int)
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call debug_det(det_tmp,N_int)
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stop
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endif
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enddo ! b
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enddo ! a
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enddo ! jspin
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enddo ! ispin
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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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do jdet = 1, idx(0)
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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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if (exc(0,1,1) == 1) then
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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 ALPHA
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index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_{b} ALPHA
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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 BETA
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index_orb_act_mono(idx(jdet),5) = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_{b} BETA
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index_orb_act_mono(idx(jdet),6) = 2
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else if (exc(0,1,1) == 2) then
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index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,1)) !!! a_a ALPHA
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index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_{b} ALPHA
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index_orb_act_mono(idx(jdet),3) = 1
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index_orb_act_mono(idx(jdet),4) = list_act_reverse(exc(2,1,1)) !!! a_c ALPHA
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index_orb_act_mono(idx(jdet),5) = list_act_reverse(exc(2,2,1)) !!! a^{\dagger}_{d} ALPHA
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index_orb_act_mono(idx(jdet),6) = 1
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else if (exc(0,1,2) == 2) then
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index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,2)) !!! a_a BETA
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index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(2,1,2)) !!! a^{\dagger}_{b} BETA
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index_orb_act_mono(idx(jdet),3) = 2
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index_orb_act_mono(idx(jdet),4) = list_act_reverse(exc(1,2,2)) !!! a_c BETA
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index_orb_act_mono(idx(jdet),5) = list_act_reverse(exc(2,2,2)) !!! a^{\dagger}_{d} BETA
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index_orb_act_mono(idx(jdet),6) = 2
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endif
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endif
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enddo
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! do jdet = 1, idx(0)
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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_{aorb}
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! borb = index_orb_act_mono(idx(jdet),2) ! a^{\dagger}_{borb}
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! kspin = index_orb_act_mono(idx(jdet),3) ! spin of the excitation
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! ! the determinants Idet and Jdet interact throw the following operator
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! ! | Jdet > = a^{\dagger}_{borb,kspin} a_{aorb, kspin} | Idet >
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! accu_contrib = 0.d0
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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_{a} (ispin)
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!!!! SECOND ORDER CONTRIBTIONS
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! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{vorb,jspin} a_{corb,jspin} a_{iorb,ispin} | Idet >
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do jspin = 1, 2
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if(ispin == 2 .and. jspin ==1)cycle
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do b = 1, n_act_orb
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do a = 1, n_act_orb
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logical :: cycle_same_spin_second_order(2)
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cycle_same_spin_second_order(1) = .False.
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cycle_same_spin_second_order(2) = .False.
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if(perturb_dets_phase(a,b,ispin,jspin).le.-10d0)cycle
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if(ispin == jspin .and. vorb.le.rorb)then
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cycle_same_spin_second_order(1) = .True.
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endif
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if(ispin == jspin .and. aorb.le.borb)then
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cycle_same_spin_second_order(2) = .True.
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endif
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do inint = 1, N_int
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det_tmp(inint,1) = perturb_dets(inint,1,a,b,ispin,jspin)
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det_tmp(inint,2) = perturb_dets(inint,2,a,b,ispin,jspin)
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enddo
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do jdet = 1, idx(0)
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! if(idx(jdet).gt.idet)cycle
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do istate = 1, N_states
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call i_H_j(psi_det(1,1,idx(jdet)),det_tmp,N_int,hij)
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matrix_2p(idx(jdet),idet,istate) += hij * perturb_dets_hij(a,b,ispin,jspin) * delta_e_inv(a,b,ispin,jspin,istate)
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enddo
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enddo ! jdet
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enddo ! b
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enddo ! a
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enddo ! jspin
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enddo ! ispin
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! else if (degree(jdet) == 0)then
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!
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! endif
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! enddo !! jdet
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enddo
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enddo
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enddo
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end
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