From 7dc17fd2d3c4e73117c40887f8c97f161720d19e Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 17 Jan 2023 16:33:40 +0100 Subject: [PATCH] trying to have coherent thresholds in cycle for TC ints --- src/ao_many_one_e_ints/grad2_jmu_manu.irp.f | 38 +++++++++++-------- .../grad_lapl_jmu_manu.irp.f | 16 ++++---- src/non_h_ints_mu/new_grad_tc_manu.irp.f | 1 + 3 files changed, 31 insertions(+), 24 deletions(-) diff --git a/src/ao_many_one_e_ints/grad2_jmu_manu.irp.f b/src/ao_many_one_e_ints/grad2_jmu_manu.irp.f index d5210aa7..461583ca 100644 --- a/src/ao_many_one_e_ints/grad2_jmu_manu.irp.f +++ b/src/ao_many_one_e_ints/grad2_jmu_manu.irp.f @@ -33,7 +33,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, & !$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b,& - !$OMP ao_overlap_abs,sq_pi_3_2) + !$OMP ao_overlap_abs_grid,sq_pi_3_2) !$OMP DO SCHEDULE(dynamic) do ipoint = 1, n_points_final_grid r(1) = final_grid_points(1,ipoint) @@ -41,7 +41,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n r(3) = final_grid_points(3,ipoint) do i = 1, ao_num do j = i, ao_num - if(ao_overlap_abs(j,i) .lt. 1.d-12) then + if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then cycle endif @@ -61,7 +61,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s) coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef ! if(dabs(coef_fit*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version - if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-3/2)).lt.1.d-10)cycle + if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-3/2)).lt.1.d-12)cycle ! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, & ! expo_fit, i, j, int_fit_v, n_points_final_grid) @@ -123,14 +123,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, & !$OMP List_comb_thr_b3_cent, big_array,& - !$OMP ao_abs_comb_b3_j1b,ao_overlap_abs) + !$OMP ao_abs_comb_b3_j1b,ao_overlap_abs_grid) ! allocate(int_fit_v(n_points_final_grid)) !$OMP DO SCHEDULE(dynamic) do i = 1, ao_num do j = i, ao_num - if(ao_overlap_abs(j,i) .lt. 1.d-12) then + if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then cycle endif @@ -139,7 +139,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao coef = List_comb_thr_b3_coef (i_1s,j,i) beta = List_comb_thr_b3_expo (i_1s,j,i) int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i) -! if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle + if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i) B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i) @@ -213,7 +213,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_ !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, & !$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b,factor_ij_1s,beta_ij,center_ij_1s) & !$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, & - !$OMP final_grid_points, ng_fit_jast, & + !$OMP final_grid_points, ng_fit_jast,ao_overlap_abs_grid, & !$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, & !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2, & !$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b) @@ -225,6 +225,9 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_ do i = 1, ao_num do j = i, ao_num + if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then + cycle + endif tmp = 0.d0 @@ -233,7 +236,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_ coef = List_comb_thr_b3_coef (i_1s,j,i) beta = List_comb_thr_b3_expo (i_1s,j,i) int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i) - if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle + if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i) B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i) @@ -245,7 +248,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_ !DIR$ FORCEINLINE call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s) ! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version - if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-3/2)).lt.1.d-10)cycle + if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-3/2)).lt.1.d-12)cycle ! --- @@ -307,7 +310,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num !$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, & !$OMP tmp_x, tmp_y, tmp_z,int_j1b,sq_alpha) & !$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, & - !$OMP final_grid_points, ng_fit_jast, & + !$OMP final_grid_points, ng_fit_jast, ao_overlap_abs_grid,& !$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, & !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, & !$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2) @@ -320,6 +323,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num do i = 1, ao_num do j = i, ao_num + if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then + cycle + endif tmp_x = 0.d0 tmp_y = 0.d0 @@ -329,7 +335,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num coef = List_comb_thr_b3_coef (i_1s,j,i) beta = List_comb_thr_b3_expo (i_1s,j,i) int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i) - if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle + if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i) B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i) @@ -353,7 +359,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num coef_tmp = coef * coef_fit * dexp(-expo_coef_1s) sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv) ! if(dabs(coef_tmp*int_j1b) .lt. 1d-10) cycle ! old version - if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-10) cycle + if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-14) cycle call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit) @@ -432,7 +438,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p do ipoint = 1, n_points_final_grid do i = 1, ao_num do j = i, ao_num - if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle + if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle r(1) = final_grid_points(1,ipoint) r(2) = final_grid_points(2,ipoint) r(3) = final_grid_points(3,ipoint) @@ -443,7 +449,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p coef = List_comb_thr_b3_coef (i_1s,j,i) beta = List_comb_thr_b3_expo (i_1s,j,i) int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i) - if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle + if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i) B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i) @@ -465,9 +471,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3)) expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist - if(expo_coef_1s .gt. 20.d0) cycle + if(expo_coef_1s .gt. 80.d0) cycle coef_tmp = coef * coef_fit * dexp(-expo_coef_1s) - if(dabs(coef_tmp) .lt. 1d-08) cycle + if(dabs(coef_tmp) .lt. 1d-10) cycle int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r) diff --git a/src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f b/src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f index f71a66e6..58a670e0 100644 --- a/src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f +++ b/src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f @@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num, do i = 1, ao_num do j = i, ao_num - if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle + if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle tmp = 0.d0 do i_1s = 1, List_comb_thr_b2_size(j,i) @@ -46,7 +46,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num, coef = List_comb_thr_b2_coef (i_1s,j,i) beta = List_comb_thr_b2_expo (i_1s,j,i) int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i) - if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle + if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i) B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i) @@ -143,7 +143,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num do i = 1, ao_num do j = i, ao_num - if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle + if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle tmp_x = 0.d0 tmp_y = 0.d0 @@ -153,7 +153,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num coef = List_comb_thr_b2_coef (i_1s,j,i) beta = List_comb_thr_b2_expo (i_1s,j,i) int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i) - if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle + if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i) B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i) @@ -244,7 +244,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po do i = 1, ao_num do j = i, ao_num - if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle + if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle tmp = 0.d0 do i_1s = 1, List_comb_thr_b2_size(j,i) @@ -252,7 +252,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po coef = List_comb_thr_b2_coef (i_1s,j,i) beta = List_comb_thr_b2_expo (i_1s,j,i) int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i) - if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle + if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i) B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i) @@ -337,7 +337,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num, do i = 1, ao_num do j = i, ao_num - if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle + if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle tmp = 0.d0 do i_1s = 1, List_comb_thr_b2_size(j,i) @@ -345,7 +345,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num, coef = List_comb_thr_b2_coef (i_1s,j,i) beta = List_comb_thr_b2_expo (i_1s,j,i) int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i) - if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle + if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i) B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i) diff --git a/src/non_h_ints_mu/new_grad_tc_manu.irp.f b/src/non_h_ints_mu/new_grad_tc_manu.irp.f index cceb0991..a2287f66 100644 --- a/src/non_h_ints_mu/new_grad_tc_manu.irp.f +++ b/src/non_h_ints_mu/new_grad_tc_manu.irp.f @@ -43,6 +43,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (3, ao_num, ao_num, n do j = 1, ao_num do i = 1, ao_num +! if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint) tmp2 = v_ij_u_cst_mu_j1b_test(i,j,ipoint)