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now new version is default, but added the possibility to compute the pt2 the old way and to check the new version
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@ -772,37 +772,34 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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! -------------------------------------------
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istate = 1
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call htilde_mu_mat_bi_ortho_tot(det, det, N_int, Hii)
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! call htilde_mu_mat_bi_ortho_tot(det, det, N_int, Hii)
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double precision :: hmono, htwoe, hthree
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call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
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delta_E = E0(istate) - Hii + E_shift
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!delta_E = 1.d0
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call get_excitation_degree( HF_bitmask, det, degree, N_int)
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double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp
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psi_h_alpha_tmp = mat_l(istate, p1, p2)
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alpha_h_psi_tmp = mat_r(istate, p1, p2)
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!
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if(debug_tc_pt2 == 2)then !! Using the old version
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psi_h_alpha = 0.d0
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alpha_h_psi = 0.d0
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do iii = 1, N_det
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! call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
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! call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
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call htilde_mu_mat_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
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call htilde_mu_mat_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
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psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
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alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
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! psi_h_alpha += i_h_alpha * 1.d0
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! alpha_h_psi += alpha_h_i * 1.d0
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enddo
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!!! print*,'---',p1,p2
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!!! call debug_det(det,N_int)
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!!! print*,psi_h_alpha *alpha_h_psi, psi_h_alpha, alpha_h_psi
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!!! print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp
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!!! if(dabs(psi_h_alpha_tmp*alpha_h_psi_tmp).gt.1.d+10)then
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else if(debug_tc_pt2 == 1)then !! debugging the new version
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psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version
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alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version
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psi_h_alpha = 0.d0
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alpha_h_psi = 0.d0
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do iii = 1, N_det ! old version
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call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
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call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
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psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
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alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
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enddo
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if(dabs(psi_h_alpha).gt.1.d-10.or.dabs(alpha_h_psi).gt.1.d-10)then
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if(dabs(psi_h_alpha - psi_h_alpha_tmp).gt.1.d-10 .or. dabs(alpha_h_psi - alpha_h_psi_tmp).gt.1.d-10)then
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! if(dabs(psi_h_alpha_tmp).gt.1.d-10.or.dabs(alpha_h_psi_tmp).gt.1.d-10)then
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! if(degree==2)then
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call debug_det(det,N_int)
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print*,'psi_h_alpha,alpha_h_psi'
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print*,psi_h_alpha,alpha_h_psi
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@ -822,6 +819,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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stop
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endif
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endif
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else
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psi_h_alpha = mat_l(istate, p1, p2)
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alpha_h_psi = mat_r(istate, p1, p2)
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endif
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!if(alpha_h_psi*psi_h_alpha/delta_E.gt.1.d-10)then
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! print*, 'E0,Hii,E_shift'
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@ -184,3 +184,8 @@ doc: Thresholds on the Imag part of energy
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interface: ezfio,provider,ocaml
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default: 1.e-7
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[debug_tc_pt2]
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type: integer
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doc: If :: 1 then you compute the TC-PT2 the old way, :: 2 then you check with the new version but without three-body
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interface: ezfio,provider,ocaml
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default: -1
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