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PT2 TC works
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@ -777,7 +777,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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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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double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp
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double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp, error
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if(debug_tc_pt2 == 1)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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@ -795,36 +795,40 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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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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psi_h_alpha += i_h_alpha * 1.d0 ! left function
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alpha_h_psi += alpha_h_i * 1.d0 ! right function
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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 ! left function
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! alpha_h_psi += alpha_h_i * 1.d0 ! 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-08 .or. dabs(alpha_h_psi - alpha_h_psi_tmp).gt.1.d-08)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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print*,psi_h_alpha_tmp,alpha_h_psi_tmp
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print*,dabs(psi_h_alpha - psi_h_alpha_tmp),dabs(alpha_h_psi - alpha_h_psi_tmp)
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alpha_h_psi = 0.d0
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psi_h_alpha = 0.d0
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do iii = 1, N_det
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call get_excitation_degree( psi_det(1,1,iii), det, degree, N_int)
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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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alpha_h_psi += alpha_h_i
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psi_h_alpha += i_h_alpha
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if(dabs(i_h_alpha).gt.1.d-10.or.dabs(alpha_h_i).gt.1.d-10)then
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call debug_det(psi_det(1,1,iii),N_int)
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print*,iii,degree,i_h_alpha,alpha_h_i
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print*,psi_h_alpha,alpha_h_psi
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if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then
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error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi)
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if(error.gt.1.d-2)then
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print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E
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endif
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! if(dabs(psi_h_alpha - psi_h_alpha_tmp).gt.1.d-08 .or. dabs(alpha_h_psi - alpha_h_psi_tmp).gt.1.d-08)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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! print*,psi_h_alpha_tmp,alpha_h_psi_tmp
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! print*,dabs(psi_h_alpha - psi_h_alpha_tmp),dabs(alpha_h_psi - alpha_h_psi_tmp)
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! alpha_h_psi = 0.d0
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! psi_h_alpha = 0.d0
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! do iii = 1, N_det
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!
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! call get_excitation_degree( psi_det(1,1,iii), det, degree, N_int)
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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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! alpha_h_psi += alpha_h_i
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! psi_h_alpha += i_h_alpha
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! if(dabs(i_h_alpha).gt.1.d-10.or.dabs(alpha_h_i).gt.1.d-10)then
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! call debug_det(psi_det(1,1,iii),N_int)
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! print*,iii,degree,i_h_alpha,alpha_h_i
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! print*,psi_h_alpha,alpha_h_psi
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! print*,leigvec_tc_bi_orth(iii,1),reigvec_tc_bi_orth(iii,1)
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endif
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enddo
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stop
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endif
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! endif
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! enddo
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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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@ -128,10 +128,10 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
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if(itermax > 4) then
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itermax = itermax - 1
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else if (m==1.and.disk_based_davidson) then
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m = 0
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disk_based = .True.
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itermax = 6
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! else if (m==1.and.disk_based_davidson) then
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! m = 0
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! disk_based = .True.
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! itermax = 6
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else
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nproc_target = nproc_target - 1
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endif
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@ -48,10 +48,10 @@ END_PROVIDER
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do k=1,N_states
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do i=1,N_det_selectors
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psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
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! psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
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! psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
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psi_selectors_coef_tc(i,1,k) = 1.d0
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psi_selectors_coef_tc(i,2,k) = 1.d0
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psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
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psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
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! psi_selectors_coef_tc(i,1,k) = 1.d0
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! psi_selectors_coef_tc(i,2,k) = 1.d0
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enddo
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enddo
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