mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-24 06:02:17 +02:00
244 lines
7.6 KiB
Fortran
244 lines
7.6 KiB
Fortran
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BEGIN_PROVIDER [double precision, EN2_corr_energy]
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&BEGIN_PROVIDER [double precision, p_imp_EN,(elec_alpha_num+1:n_act_cis)]
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&BEGIN_PROVIDER [double precision, h_imp_EN,(n_core_cis+1:elec_alpha_num)]
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&BEGIN_PROVIDER [double precision, hp_imp_EN,(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis)]
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BEGIN_DOC
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!Calculation of the EN2 correlation energy (EN2_corr_energy)
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!and calculation of the contribution of the disconnected Triples on the
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!Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
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END_DOC
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implicit none
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integer :: i,j,k,l !variables for going over the occupied (i,j) and virutal (k,l)
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double precision :: direct,exchg,hij !calculating direct, exchange and total contribution
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double precision :: get_mo_bielec_integral
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double precision :: e_i,e_k,e_j,e_l !epsilons of i,j,k,l
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double precision :: delta_e_ik,delta_e_ikj
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double precision :: delta_e !delta epsilons
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double precision :: delta_e_tmp,H_jj_total
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integer, allocatable :: key_in(:,:)
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integer, allocatable :: key_out(:,:)
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integer :: ispin1,ispin2,i_ok
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allocate(key_in(N_int,2))
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allocate(key_out(N_int,2))
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print*,'EN2_corr_energy'
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EN2_corr_energy=0.d0
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do i=n_core_cis+1,elec_alpha_num
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h_imp_EN(i)=0.d0
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do k =elec_beta_num + 1, n_act_cis
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p_imp_EN(k)=0.d0
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hp_imp_EN(i,k)=0.d0
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enddo
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enddo
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if(EN_2_2)then
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do i=n_core_cis+1,elec_alpha_num
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e_i=Fock_matrix_diag_mo(i)
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do k=elec_alpha_num+1,n_act_cis
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e_k=Fock_matrix_diag_mo(k)
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delta_e_ik=e_i-e_k
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!same spin contribution for EN2_corr_energy
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do j=i+1,elec_alpha_num
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e_j=Fock_matrix_diag_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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!same spin contribution for EN2_corr_energy and a part of the contribution to p_imp_EN,h_imp_EN
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do l=k+1,n_act_cis
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e_l=Fock_matrix_diag_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
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mo_bielec_integral_jj_anti(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(i,l) + &
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mo_bielec_integral_jj_anti(j,k) + &
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mo_bielec_integral_jj_anti(j,l)
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!
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
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hij=(direct-exchg)*(direct-exchg)
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hij=0.5d0*(-delta_e-dsqrt(delta_e*delta_e+4.d0*hij))
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EN2_corr_energy=EN2_corr_energy+2*hij
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p_imp_EN(k)=p_imp_EN(k)+hij
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h_imp_EN(i)=h_imp_EN(i)+hij
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p_imp_EN(l)=p_imp_EN(l)+hij
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h_imp_EN(j)=h_imp_EN(j)+hij
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enddo
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enddo
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!same spin contribution for hp_imp_EN
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do j=n_core_cis+1,elec_alpha_num
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if(j==i)cycle
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e_j=Fock_matrix_diag_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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do l=elec_alpha_num+1,n_act_cis
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if(l==k)cycle
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e_l=Fock_matrix_diag_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
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mo_bielec_integral_jj_anti(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(i,l) + &
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mo_bielec_integral_jj_anti(j,k) + &
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mo_bielec_integral_jj_anti(j,l)
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
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hij=(direct-exchg)*(direct-exchg)
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hij = 0.5d0 * (-delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij))
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hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
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enddo
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enddo
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!different spin contribution
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do j=n_core_cis+1,elec_beta_num
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e_j=Fock_matrix_diag_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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do l=elec_beta_num+1,n_act_cis
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e_l=Fock_matrix_diag_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj(i,j) - &
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mo_bielec_integral_jj(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(j,l) + &
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mo_bielec_integral_jj(i,l) + &
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mo_bielec_integral_jj(j,k)
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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hij=direct*direct
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hij=0.5d0*(-delta_e-dsqrt(delta_e*delta_e+4.d0*hij))
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EN2_corr_energy=EN2_corr_energy+hij
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p_imp_EN(k)=p_imp_EN(k)+hij
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h_imp_EN(i)=h_imp_EN(i)+hij
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hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
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enddo
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enddo
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enddo
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enddo
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else
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do i=n_core_cis+1,elec_alpha_num
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e_i=Fock_matrix_diag_mo(i)
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do k=elec_alpha_num+1,n_act_cis
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e_k=Fock_matrix_diag_mo(k)
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delta_e_ik=e_i-e_k
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!same spin contribution for EN2_corr_energy
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do j=i+1,elec_alpha_num
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e_j=Fock_matrix_diag_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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!same spin contribution for EN2_corr_energy and a part of the contribution to p_imp_EN,h_imp_EN
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do l=k+1,n_act_cis
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e_l=Fock_matrix_diag_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
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mo_bielec_integral_jj_anti(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(i,l) + &
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mo_bielec_integral_jj_anti(j,k) + &
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mo_bielec_integral_jj_anti(j,l)
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!
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
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hij=(direct-exchg)*(direct-exchg)
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hij=hij/delta_e
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EN2_corr_energy=EN2_corr_energy+2*hij
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p_imp_EN(k)=p_imp_EN(k)+hij
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h_imp_EN(i)=h_imp_EN(i)+hij
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p_imp_EN(l)=p_imp_EN(l)+hij
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h_imp_EN(j)=h_imp_EN(j)+hij
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enddo
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enddo
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!same spin contribution for hp_imp_EN
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do j=n_core_cis+1,elec_alpha_num
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if(j==i)cycle
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e_j=Fock_matrix_diag_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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do l=elec_alpha_num+1,n_act_cis
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if(l==k)cycle
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e_l=Fock_matrix_diag_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
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mo_bielec_integral_jj_anti(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(i,l) + &
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mo_bielec_integral_jj_anti(j,k) + &
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mo_bielec_integral_jj_anti(j,l)
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
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hij=(direct-exchg)*(direct-exchg)
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hij=hij/delta_e
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hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
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enddo
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enddo
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!different spin contribution
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do j=n_core_cis+1,elec_beta_num
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e_j=Fock_matrix_diag_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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do l=elec_beta_num+1,n_act_cis
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e_l=Fock_matrix_diag_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj(i,j) - &
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mo_bielec_integral_jj(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(j,l) + &
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mo_bielec_integral_jj(i,l) + &
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mo_bielec_integral_jj(j,k)
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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hij=direct*direct
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hij=hij/delta_e
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EN2_corr_energy=EN2_corr_energy+hij
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p_imp_EN(k)=p_imp_EN(k)+hij
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h_imp_EN(i)=h_imp_EN(i)+hij
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hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
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enddo
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enddo
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enddo
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enddo
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endif
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print*,'EN correlation energy=',EN2_corr_energy
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print*,'EN correlation energy=',EN2_corr_energy
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END_PROVIDER
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