From f6d8f326c7453d272ca83d9864e4cec498a768be Mon Sep 17 00:00:00 2001 From: AbdAmmar Date: Mon, 3 Jul 2023 00:47:55 +0200 Subject: [PATCH] cycle tc-integ when beta=0 --- src/ao_many_one_e_ints/grad2_jmu_modif.irp.f | 4 ++++ src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f | 11 +++++++---- 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f b/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f index 7c68de75..fda2db82 100644 --- a/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f +++ b/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f @@ -128,6 +128,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n do i_1s = 2, List_all_comb_b3_size coef = List_all_comb_b3_coef (i_1s) + if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0 beta = List_all_comb_b3_expo (i_1s) B_center(1) = List_all_comb_b3_cent(1,i_1s) B_center(2) = List_all_comb_b3_cent(2,i_1s) @@ -222,6 +223,7 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_ do i_1s = 2, List_all_comb_b3_size coef = List_all_comb_b3_coef (i_1s) + if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0 beta = List_all_comb_b3_expo (i_1s) B_center(1) = List_all_comb_b3_cent(1,i_1s) B_center(2) = List_all_comb_b3_cent(2,i_1s) @@ -322,6 +324,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin do i_1s = 2, List_all_comb_b3_size coef = List_all_comb_b3_coef (i_1s) + if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0 beta = List_all_comb_b3_expo (i_1s) B_center(1) = List_all_comb_b3_cent(1,i_1s) B_center(2) = List_all_comb_b3_cent(2,i_1s) @@ -436,6 +439,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points do i_1s = 2, List_all_comb_b3_size coef = List_all_comb_b3_coef (i_1s) + if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0 beta = List_all_comb_b3_expo (i_1s) B_center(1) = List_all_comb_b3_cent(1,i_1s) B_center(2) = List_all_comb_b3_cent(2,i_1s) diff --git a/src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f b/src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f index 18d71134..9af3f9a9 100644 --- a/src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f +++ b/src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f @@ -60,6 +60,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po do i_1s = 2, List_all_comb_b2_size coef = List_all_comb_b2_coef (i_1s) + if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0 beta = List_all_comb_b2_expo (i_1s) B_center(1) = List_all_comb_b2_cent(1,i_1s) B_center(2) = List_all_comb_b2_cent(2,i_1s) @@ -154,6 +155,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_ do i_1s = 2, List_all_comb_b2_size coef = List_all_comb_b2_coef (i_1s) + if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0 beta = List_all_comb_b2_expo (i_1s) B_center(1) = List_all_comb_b2_cent(1,i_1s) B_center(2) = List_all_comb_b2_cent(2,i_1s) @@ -243,10 +245,6 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi expo_fit = expo_gauss_j_mu_x(i_fit) coef_fit = coef_gauss_j_mu_x(i_fit) -! do i_fit = ng_fit_jast, ng_fit_jast -! expo_fit = 5.0d0 -! coef_fit = 1.0d0 - ! --- coef = List_all_comb_b2_coef (1) @@ -264,6 +262,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi do i_1s = 2, List_all_comb_b2_size coef = List_all_comb_b2_coef (i_1s) + if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0 beta = List_all_comb_b2_expo (i_1s) B_center(1) = List_all_comb_b2_cent(1,i_1s) B_center(2) = List_all_comb_b2_cent(2,i_1s) @@ -306,6 +305,9 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_poin ! ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12) ! + ! TODO + ! one subroutine for all integrals + ! END_DOC include 'constants.include.F' @@ -383,6 +385,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_poin do i_1s = 2, List_all_comb_b2_size coef = List_all_comb_b2_coef (i_1s) + if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0 beta = List_all_comb_b2_expo (i_1s) B_center(1) = List_all_comb_b2_cent(1,i_1s) B_center(2) = List_all_comb_b2_cent(2,i_1s)