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@ -27,7 +27,7 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
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i = 1
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j = 1
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call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
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call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
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call hmat_bi_ortho (psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
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delta = 0.d0
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@ -39,7 +39,7 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
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do j = 1, ndet
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! < I |Htilde | J >
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call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
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call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
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! < I |H | J >
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call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
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@ -78,7 +78,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
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i = 1
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j = 1
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call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
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call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
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delta = 0.d0
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!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
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@ -88,7 +88,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
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do j = 1, ndet
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! < I |Htilde | J >
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call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
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call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
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delta(i) = delta(i) + psicoef(j) * htc_tot
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enddo
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@ -2,7 +2,7 @@
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BEGIN_PROVIDER [ double precision, e_tilde_00]
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implicit none
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double precision :: hmono,htwoe,hthree,htot
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call htilde_mu_mat_bi_ortho_slow(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,htot)
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call htilde_mu_mat_opt_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,htot)
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e_tilde_00 = htot
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END_PROVIDER
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@ -18,11 +18,11 @@
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do i = 1, N_det
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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if(degree == 1 .or. degree == 2)then
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
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delta_e = e_tilde_00 - e_i0
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coef_pt1 = htilde_ij / delta_e
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call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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e_pt2_tc_bi_orth += coef_pt1 * htilde_ij
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if(degree == 1)then
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e_pt2_tc_bi_orth_single += coef_pt1 * htilde_ij
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@ -37,7 +37,7 @@
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BEGIN_PROVIDER [ double precision, e_tilde_bi_orth_00]
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implicit none
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double precision :: hmono,htwoe,hthree,htilde_ij
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call htilde_mu_mat_bi_ortho_slow(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,e_tilde_bi_orth_00)
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call htilde_mu_mat_opt_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,e_tilde_bi_orth_00)
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e_tilde_bi_orth_00 += nuclear_repulsion
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END_PROVIDER
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@ -57,7 +57,7 @@
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e_corr_double_bi_orth = 0.d0
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do i = 1, N_det
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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if(degree == 1)then
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e_corr_single_bi_orth += reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1)
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e_corr_single_bi_orth_abs += dabs(reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1))
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@ -80,7 +80,7 @@
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do i = 1, N_det
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accu += reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(i,1)
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do j = 1, N_det
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j),psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j),psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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e_tc_left_right += htilde_ij * reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(j,1)
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enddo
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enddo
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@ -99,8 +99,8 @@ BEGIN_PROVIDER [ double precision, coef_pt1_bi_ortho, (N_det)]
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if(degree==0)then
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coef_pt1_bi_ortho(i) = 1.d0
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else
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
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delta_e = e_tilde_00 - e_i0
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coef_pt1 = htilde_ij / delta_e
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coef_pt1_bi_ortho(i)= coef_pt1
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@ -61,12 +61,12 @@ subroutine routine
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do i = 1, N_det
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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if(degree == 1 .or. degree == 2)then
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
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delta_e = e_tilde_00 - e_i0
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coef_pt1 = htilde_ij / delta_e
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call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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contrib_pt = coef_pt1 * htilde_ij
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e_pt2 += contrib_pt
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@ -14,7 +14,7 @@
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call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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if(degree == 1 .or. degree == 2)then
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call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(i))
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call htilde_mu_mat_opt_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(i))
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endif
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enddo
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reigvec_tc_bi_orth_tmp = 0.d0
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@ -49,8 +49,8 @@ subroutine main()
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U_SOM = 0.d0
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do i = 1, N_det
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if(i == i_HF) cycle
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i_HF), psi_det(1,1,i), N_int, hmono_1, htwoe_1, hthree_1, htot_1)
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,i_HF), N_int, hmono_2, htwoe_2, hthree_2, htot_2)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i_HF), psi_det(1,1,i), N_int, hmono_1, htwoe_1, hthree_1, htot_1)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,i_HF), N_int, hmono_2, htwoe_2, hthree_2, htot_2)
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U_SOM += htot_1 * htot_2
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enddo
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U_SOM = 0.5d0 * U_SOM
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@ -25,7 +25,7 @@ subroutine write_tc_energy()
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E_2e_tmp(i) = 0.d0
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E_3e_tmp(i) = 0.d0
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do j = 1, N_det
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
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E_TC_tmp(i) = E_TC_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * htot
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E_1e_tmp(i) = E_1e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * hmono
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E_2e_tmp(i) = E_2e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * htwoe
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@ -70,7 +70,7 @@ subroutine write_tc_energy()
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E_3e = 0.d0
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do i = 1, N_det
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do j = 1, N_det
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
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E_TC = E_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htot
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E_1e = E_1e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * hmono
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E_2e = E_2e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htwoe
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@ -109,8 +109,8 @@ subroutine write_tc_var()
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SIGMA_TC = 0.d0
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do j = 2, N_det
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot_1j)
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot_j1)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot_1j)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot_j1)
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SIGMA_TC = SIGMA_TC + htot_1j * htot_j1
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enddo
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@ -132,7 +132,7 @@ subroutine write_tc_gs_var_HF()
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SIGMA_TC = 0.d0
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do j = 2, N_det
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
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SIGMA_TC = SIGMA_TC + htot * htot
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enddo
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@ -54,7 +54,7 @@ subroutine test
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if(i_ok.ne.1)cycle
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call do_single_excitation(det_i,h2,p2,s2,i_ok)
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if(i_ok.ne.1)cycle
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call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
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call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
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call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
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hthree_tmp *= phase
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@ -66,7 +66,7 @@ subroutine test
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if(i_ok.ne.1)cycle
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call do_single_excitation(det_i,h2,p2,s2,i_ok)
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if(i_ok.ne.1)cycle
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call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
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call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
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call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
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hthree_tmp *= phase
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@ -109,7 +109,7 @@ do h1 = 1, elec_alpha_num
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if(i_ok.ne.1)cycle
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call do_single_excitation(det_i,h2,p2,s2,i_ok)
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if(i_ok.ne.1)cycle
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call htilde_mu_mat_bi_ortho_slow(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
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call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
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integer :: hh1, pp1, hh2, pp2, ss1, ss2
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@ -145,7 +145,7 @@ do h1 = 1, elec_beta_num
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if(i_ok.ne.1)cycle
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call do_single_excitation(det_i,h2,p2,s2,i_ok)
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if(i_ok.ne.1)cycle
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call htilde_mu_mat_bi_ortho_slow(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_opt_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
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call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
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call decode_exc(exc, 2, hh1, pp1, hh2, pp2, ss1, ss2)
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@ -88,7 +88,7 @@ subroutine test_slater_tc_opt
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i_count = 0.d0
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do i = 1, N_det
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do j = 1,N_det
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot)
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if(dabs(htot).gt.1.d-15)then
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i_count += 1.D0
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@ -124,7 +124,7 @@ subroutine timing_tot
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do j = 1, N_det
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! call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
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i_count += 1.d0
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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enddo
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enddo
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call wall_time(wall1)
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@ -171,7 +171,7 @@ subroutine timing_diag
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do i = 1, N_det
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do j = i,i
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i_count += 1.d0
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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enddo
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enddo
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call wall_time(wall1)
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@ -208,7 +208,7 @@ subroutine timing_single
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if(degree.ne.1)cycle
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i_count += 1.d0
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call wall_time(wall0)
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call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||||
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||||
call wall_time(wall1)
|
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accu += wall1 - wall0
|
||||
enddo
|
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@ -250,7 +250,7 @@ subroutine timing_double
|
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if(degree.ne.2)cycle
|
||||
i_count += 1.d0
|
||||
call wall_time(wall0)
|
||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||||
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||||
call wall_time(wall1)
|
||||
accu += wall1 - wall0
|
||||
enddo
|
||||
|
@ -64,7 +64,7 @@ subroutine routine_3()
|
||||
print*, ' excited det'
|
||||
call debug_det(det_i, N_int)
|
||||
|
||||
call htilde_mu_mat_bi_ortho_slow(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
|
||||
call htilde_mu_mat_opt_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
|
||||
if(dabs(hthree).lt.1.d-10)cycle
|
||||
ref = hthree
|
||||
if(s1 == 1)then
|
||||
@ -130,7 +130,7 @@ subroutine routine_tot()
|
||||
stop
|
||||
endif
|
||||
|
||||
call htilde_mu_mat_bi_ortho_slow(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
|
||||
call htilde_mu_mat_opt_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
|
||||
print*,htilde_ij
|
||||
! if(dabs(htilde_ij).lt.1.d-10)cycle
|
||||
print*, ' excited det'
|
||||
|
Loading…
Reference in New Issue
Block a user