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https://github.com/QuantumPackage/qp2.git
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trying to have coherent thresholds in cycle for TC ints
This commit is contained in:
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fe1daab218
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@ -33,7 +33,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
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!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b,&
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!$OMP ao_overlap_abs,sq_pi_3_2)
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!$OMP ao_overlap_abs_grid,sq_pi_3_2)
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!$OMP DO SCHEDULE(dynamic)
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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@ -41,7 +41,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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r(3) = final_grid_points(3,ipoint)
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do i = 1, ao_num
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do j = i, ao_num
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if(ao_overlap_abs(j,i) .lt. 1.d-12) then
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if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then
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cycle
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endif
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@ -61,7 +61,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
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coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
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! if(dabs(coef_fit*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
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if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-3/2)).lt.1.d-10)cycle
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if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-3/2)).lt.1.d-12)cycle
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! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, &
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! expo_fit, i, j, int_fit_v, n_points_final_grid)
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@ -123,14 +123,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
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!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
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!$OMP List_comb_thr_b3_cent, big_array,&
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!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs)
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!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs_grid)
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!
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allocate(int_fit_v(n_points_final_grid))
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!$OMP DO SCHEDULE(dynamic)
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do i = 1, ao_num
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do j = i, ao_num
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if(ao_overlap_abs(j,i) .lt. 1.d-12) then
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if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then
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cycle
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endif
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@ -139,7 +139,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
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coef = List_comb_thr_b3_coef (i_1s,j,i)
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beta = List_comb_thr_b3_expo (i_1s,j,i)
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int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
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! if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle
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if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle
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B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
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B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
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B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
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@ -213,7 +213,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
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!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
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!$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
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!$OMP final_grid_points, ng_fit_jast, &
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!$OMP final_grid_points, ng_fit_jast,ao_overlap_abs_grid, &
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!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2, &
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!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b)
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@ -225,6 +225,9 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
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do i = 1, ao_num
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do j = i, ao_num
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if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then
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cycle
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endif
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tmp = 0.d0
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@ -233,7 +236,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
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coef = List_comb_thr_b3_coef (i_1s,j,i)
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beta = List_comb_thr_b3_expo (i_1s,j,i)
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int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
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if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
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B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
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B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
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B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
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@ -245,7 +248,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
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!DIR$ FORCEINLINE
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call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
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! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
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if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-3/2)).lt.1.d-10)cycle
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if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-3/2)).lt.1.d-12)cycle
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! ---
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@ -307,7 +310,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
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!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
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!$OMP tmp_x, tmp_y, tmp_z,int_j1b,sq_alpha) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
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!$OMP final_grid_points, ng_fit_jast, &
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!$OMP final_grid_points, ng_fit_jast, ao_overlap_abs_grid,&
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!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
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!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2)
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@ -320,6 +323,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
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do i = 1, ao_num
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do j = i, ao_num
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if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then
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cycle
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endif
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tmp_x = 0.d0
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tmp_y = 0.d0
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@ -329,7 +335,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
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coef = List_comb_thr_b3_coef (i_1s,j,i)
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beta = List_comb_thr_b3_expo (i_1s,j,i)
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int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
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if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
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B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
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B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
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B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
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@ -353,7 +359,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
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coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
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sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
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! if(dabs(coef_tmp*int_j1b) .lt. 1d-10) cycle ! old version
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if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-10) cycle
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if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-14) cycle
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call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
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@ -432,7 +438,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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do j = i, ao_num
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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@ -443,7 +449,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
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coef = List_comb_thr_b3_coef (i_1s,j,i)
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beta = List_comb_thr_b3_expo (i_1s,j,i)
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int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
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if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
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B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
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B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
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B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
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@ -465,9 +471,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
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centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
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expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
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if(expo_coef_1s .gt. 20.d0) cycle
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if(expo_coef_1s .gt. 80.d0) cycle
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coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
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if(dabs(coef_tmp) .lt. 1d-08) cycle
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if(dabs(coef_tmp) .lt. 1d-10) cycle
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int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)
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@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
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do i = 1, ao_num
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do j = i, ao_num
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
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tmp = 0.d0
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do i_1s = 1, List_comb_thr_b2_size(j,i)
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@ -46,7 +46,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
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coef = List_comb_thr_b2_coef (i_1s,j,i)
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beta = List_comb_thr_b2_expo (i_1s,j,i)
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int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
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if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
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B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
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B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
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B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
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@ -143,7 +143,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
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do i = 1, ao_num
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do j = i, ao_num
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
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tmp_x = 0.d0
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tmp_y = 0.d0
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@ -153,7 +153,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
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coef = List_comb_thr_b2_coef (i_1s,j,i)
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beta = List_comb_thr_b2_expo (i_1s,j,i)
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int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
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if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
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B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
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B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
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B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
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@ -244,7 +244,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
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do i = 1, ao_num
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do j = i, ao_num
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
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tmp = 0.d0
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do i_1s = 1, List_comb_thr_b2_size(j,i)
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@ -252,7 +252,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
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coef = List_comb_thr_b2_coef (i_1s,j,i)
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beta = List_comb_thr_b2_expo (i_1s,j,i)
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int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
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if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
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B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
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B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
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B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
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@ -337,7 +337,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
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do i = 1, ao_num
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do j = i, ao_num
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
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tmp = 0.d0
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do i_1s = 1, List_comb_thr_b2_size(j,i)
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@ -345,7 +345,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
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coef = List_comb_thr_b2_coef (i_1s,j,i)
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beta = List_comb_thr_b2_expo (i_1s,j,i)
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int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
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if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
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B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
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B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
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B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
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@ -43,6 +43,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (3, ao_num, ao_num, n
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do j = 1, ao_num
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do i = 1, ao_num
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! if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
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tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint)
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tmp2 = v_ij_u_cst_mu_j1b_test(i,j,ipoint)
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