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qp2
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cycle tc-integ when beta=0

This commit is contained in:
AbdAmmar 2023-07-03 00:47:55 +02:00
parent b39daa53c4
commit f6d8f326c7
2 changed files with 11 additions and 4 deletions
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4
src/ao_many_one_e_ints/grad2_jmu_modif.irp.f
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@ -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)

11
src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f
View File

@ -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)