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https://github.com/QuantumPackage/qp2.git
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working on the grad squared
This commit is contained in:
parent
ee987554e7
commit
5358bd9a61
@ -1,110 +1,4 @@
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BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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!
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! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
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!
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END_DOC
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implicit none
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integer :: i, j, ipoint, i_1s, i_fit
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double precision :: r(3), int_fit, expo_fit, coef_fit, coef_tmp
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double precision :: coef, beta, B_center(3), dist
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double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, tmp
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double precision :: wall0, wall1
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double precision, external :: NAI_pol_mult_erf_ao_with1s
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double precision :: j12_mu_r12,int_j1b
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double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
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double precision :: beta_ij,center_ij_1s(3),factor_ij_1s
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dsqpi_3_2 = (dacos(-1.d0))**(3/2)
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provide mu_erf final_grid_points j1b_pen ao_overlap_abs List_comb_thr_b3_cent
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call wall_time(wall0)
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int2_u_grad1u_j1b2_test = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
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!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, dist, &
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!$OMP beta_ij,center_ij_1s,factor_ij_1s, &
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!$OMP int_j1b,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_comb_b3_size_thr, &
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!$OMP final_grid_points, ng_fit_jast, &
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!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
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!$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, &
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!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test)
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!$OMP DO
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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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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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tmp = 0.d0
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do i_1s = 1, List_comb_b3_size_thr(j,i)
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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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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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dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
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+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
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+ (B_center(3) - r(3)) * (B_center(3) - r(3))
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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_j_mu_1_erf(i_fit)
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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(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-3/2).lt.1.d-15)cycle
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coef_fit = coef_gauss_j_mu_1_erf(i_fit)
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alpha_1s = beta + expo_fit
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alpha_1s_inv = 1.d0 / alpha_1s
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centr_1s(1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * r(1))
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centr_1s(2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * r(2))
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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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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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int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)
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tmp += coef_tmp * int_fit
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enddo
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enddo
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int2_u_grad1u_j1b2_test(j,i,ipoint) = tmp
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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do ipoint = 1, n_points_final_grid
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do i = 2, ao_num
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do j = 1, i-1
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int2_u_grad1u_j1b2_test(j,i,ipoint) = int2_u_grad1u_j1b2_test(i,j,ipoint)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print*, ' wall time for int2_u_grad1u_j1b2_test', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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@ -133,7 +27,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num,
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
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!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
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!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_b3_size_thr,&
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!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_thr_b3_size,&
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!$OMP final_grid_points_transp, ng_fit_jast, &
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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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@ -150,7 +44,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num,
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cycle
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endif
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do i_1s = 1, List_comb_b3_size_thr(j,i)
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do i_1s = 1, List_comb_thr_b3_size(j,i)
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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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@ -222,7 +116,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
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!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_j1b) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_comb_b3_size_thr,&
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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_transp, ng_fit_jast, &
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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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@ -238,7 +132,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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cycle
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endif
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do i_1s = 1, List_comb_b3_size_thr(j,i)
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do i_1s = 1, List_comb_thr_b3_size(j,i)
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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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@ -282,3 +176,317 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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!
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! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
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!
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END_DOC
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implicit none
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integer :: i, j, ipoint, i_1s, i_fit
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double precision :: r(3), int_fit, expo_fit, coef_fit
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double precision :: coef, beta, B_center(3), tmp
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double precision :: wall0, wall1,int_j1b
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double precision, external :: overlap_gauss_r12_ao
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double precision, external :: overlap_gauss_r12_ao_with1s
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provide mu_erf final_grid_points j1b_pen
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call wall_time(wall0)
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int2_u2_j1b2_test = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
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!$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b) &
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!$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 expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
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!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b)
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!$OMP DO
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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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r(2) = final_grid_points(2,ipoint)
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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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tmp = 0.d0
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do i_1s = 1, List_comb_thr_b3_size(j,i)
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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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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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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_j_mu_x_2(i_fit)
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coef_fit = coef_gauss_j_mu_x_2(i_fit)
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! ---
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int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
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tmp += coef * coef_fit * int_fit
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enddo
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! ---
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enddo
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int2_u2_j1b2_test(j,i,ipoint) = tmp
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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do ipoint = 1, n_points_final_grid
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do i = 2, ao_num
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do j = 1, i-1
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int2_u2_j1b2_test(j,i,ipoint) = int2_u2_j1b2_test(i,j,ipoint)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print*, ' wall time for int2_u2_j1b2_test', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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!
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! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
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!
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END_DOC
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implicit none
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integer :: i, j, ipoint, i_1s, i_fit
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double precision :: r(3), int_fit(3), expo_fit, coef_fit
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double precision :: coef, beta, B_center(3), dist
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double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coef_tmp
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double precision :: tmp_x, tmp_y, tmp_z, int_j1b
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double precision :: wall0, wall1
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provide mu_erf final_grid_points j1b_pen
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call wall_time(wall0)
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int2_u_grad1u_x_j1b2_test = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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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, alpha_1s, dist, &
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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) &
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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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!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
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!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b)
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!$OMP DO
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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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r(2) = final_grid_points(2,ipoint)
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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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tmp_x = 0.d0
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tmp_y = 0.d0
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tmp_z = 0.d0
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do i_1s = 1, List_comb_thr_b3_size(j,i)
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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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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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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_j_mu_1_erf(i_fit)
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coef_fit = coef_gauss_j_mu_1_erf(i_fit)
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! ---
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! call NAI_pol_x_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r, int_fit)
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! tmp_x += coef_fit * int_fit(1)
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! tmp_y += coef_fit * int_fit(2)
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! tmp_z += coef_fit * int_fit(3)
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! if( (dabs(int_fit(1)) + dabs(int_fit(2)) + dabs(int_fit(3))) .lt. 3d-10 ) cycle
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! ---
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dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
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+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
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+ (B_center(3) - r(3)) * (B_center(3) - r(3))
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alpha_1s = beta + expo_fit
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alpha_1s_inv = 1.d0 / alpha_1s
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centr_1s(1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * r(1))
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centr_1s(2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * r(2))
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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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coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
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if(dabs(coef_tmp) .lt. 1d-10) 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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tmp_x += coef_tmp * int_fit(1)
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tmp_y += coef_tmp * int_fit(2)
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tmp_z += coef_tmp * int_fit(3)
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enddo
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! ---
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enddo
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int2_u_grad1u_x_j1b2_test(1,j,i,ipoint) = tmp_x
|
||||
int2_u_grad1u_x_j1b2_test(2,j,i,ipoint) = tmp_y
|
||||
int2_u_grad1u_x_j1b2_test(3,j,i,ipoint) = tmp_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
int2_u_grad1u_x_j1b2_test(1,j,i,ipoint) = int2_u_grad1u_x_j1b2_test(1,i,j,ipoint)
|
||||
int2_u_grad1u_x_j1b2_test(2,j,i,ipoint) = int2_u_grad1u_x_j1b2_test(2,i,j,ipoint)
|
||||
int2_u_grad1u_x_j1b2_test(3,j,i,ipoint) = int2_u_grad1u_x_j1b2_test(3,i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_u_grad1u_x_j1b2_test', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ipoint, i_1s, i_fit
|
||||
double precision :: r(3), int_fit, expo_fit, coef_fit, coef_tmp
|
||||
double precision :: coef, beta, B_center(3), dist
|
||||
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, tmp
|
||||
double precision :: wall0, wall1
|
||||
double precision, external :: NAI_pol_mult_erf_ao_with1s
|
||||
double precision :: j12_mu_r12,int_j1b
|
||||
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
|
||||
double precision :: beta_ij,center_ij_1s(3),factor_ij_1s
|
||||
dsqpi_3_2 = (dacos(-1.d0))**(3/2)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen ao_overlap_abs List_comb_thr_b3_cent
|
||||
call wall_time(wall0)
|
||||
|
||||
|
||||
int2_u_grad1u_j1b2_test = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, dist, &
|
||||
!$OMP beta_ij,center_ij_1s,factor_ij_1s, &
|
||||
!$OMP int_j1b,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
|
||||
!$OMP final_grid_points, ng_fit_jast, &
|
||||
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
|
||||
!$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, &
|
||||
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, &
|
||||
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test)
|
||||
!$OMP DO
|
||||
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
|
||||
r(1) = final_grid_points(1,ipoint)
|
||||
r(2) = final_grid_points(2,ipoint)
|
||||
r(3) = final_grid_points(3,ipoint)
|
||||
|
||||
tmp = 0.d0
|
||||
do i_1s = 1, List_comb_thr_b3_size(j,i)
|
||||
|
||||
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
|
||||
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)
|
||||
dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
|
||||
+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
|
||||
+ (B_center(3) - r(3)) * (B_center(3) - r(3))
|
||||
|
||||
do i_fit = 1, ng_fit_jast
|
||||
|
||||
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
|
||||
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
|
||||
! if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-3/2).lt.1.d-15)cycle
|
||||
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
|
||||
|
||||
alpha_1s = beta + expo_fit
|
||||
alpha_1s_inv = 1.d0 / alpha_1s
|
||||
centr_1s(1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * r(1))
|
||||
centr_1s(2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * r(2))
|
||||
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
|
||||
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
|
||||
if(dabs(coef_tmp) .lt. 1d-08) cycle
|
||||
|
||||
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)
|
||||
|
||||
tmp += coef_tmp * int_fit
|
||||
enddo
|
||||
enddo
|
||||
|
||||
int2_u_grad1u_j1b2_test(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
int2_u_grad1u_j1b2_test(j,i,ipoint) = int2_u_grad1u_j1b2_test(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_u_grad1u_j1b2_test', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
@ -51,7 +51,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
|
||||
|
||||
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
|
||||
tmp += -0.25d0 * coef_fit * int_fit
|
||||
if(dabs(int_fit) .lt. 1d-10) cycle
|
||||
! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle
|
||||
|
||||
! ---
|
||||
|
||||
@ -143,7 +143,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
|
||||
|
||||
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
|
||||
tmp += coef_fit * int_fit
|
||||
if(dabs(int_fit) .lt. 1d-10) cycle
|
||||
! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle
|
||||
|
||||
! ---
|
||||
|
||||
@ -241,7 +241,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
|
||||
tmp_x += coef_fit * int_fit(1)
|
||||
tmp_y += coef_fit * int_fit(2)
|
||||
tmp_z += coef_fit * int_fit(3)
|
||||
if( (dabs(int_fit(1)) + dabs(int_fit(2)) + dabs(int_fit(3))) .lt. 3d-10 ) cycle
|
||||
! if( dabs(coef_fit)*(dabs(int_fit(1)) + dabs(int_fit(2)) + dabs(int_fit(3))) .lt. 3d-10 ) cycle
|
||||
|
||||
! ---
|
||||
|
||||
@ -265,7 +265,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
|
||||
|
||||
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
|
||||
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
|
||||
if(dabs(coef_tmp) .lt. 1d-10) cycle
|
||||
! if(dabs(coef_tmp) .lt. 1d-12) cycle
|
||||
|
||||
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
|
||||
|
||||
@ -351,7 +351,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
|
||||
! ---
|
||||
|
||||
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r)
|
||||
! if(dabs(int_fit) .lt. 1d-10) cycle
|
||||
! if(dabs(coef_fit)*dabs(int_fit) .lt. 1d-12) cycle
|
||||
|
||||
tmp += coef_fit * int_fit
|
||||
|
||||
@ -375,9 +375,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
|
||||
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. 80.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-10) cycle
|
||||
if(dabs(coef_tmp) .lt. 1d-12) cycle
|
||||
|
||||
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)
|
||||
|
||||
|
@ -25,7 +25,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp, int_j1b)&
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_b2_size_thr, final_grid_points, &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points, &
|
||||
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_j1b, &
|
||||
!$OMP v_ij_erf_rk_cst_mu_j1b_test, mu_erf, &
|
||||
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
|
||||
@ -41,7 +41,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
|
||||
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
|
||||
|
||||
tmp = 0.d0
|
||||
do i_1s = 1, List_comb_b2_size_thr(j,i)
|
||||
do i_1s = 1, List_comb_thr_b2_size(j,i)
|
||||
|
||||
coef = List_comb_thr_b2_coef (i_1s,j,i)
|
||||
beta = List_comb_thr_b2_expo (i_1s,j,i)
|
||||
@ -129,7 +129,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
|
||||
!$OMP int_j1b, tmp_x, tmp_y, tmp_z) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_b2_size_thr, final_grid_points,&
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,&
|
||||
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent, &
|
||||
!$OMP x_v_ij_erf_rk_cst_mu_tmp_j1b_test, mu_erf,ao_abs_comb_b2_j1b, &
|
||||
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
|
||||
@ -147,7 +147,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
|
||||
tmp_x = 0.d0
|
||||
tmp_y = 0.d0
|
||||
tmp_z = 0.d0
|
||||
do i_1s = 1, List_comb_b2_size_thr(j,i)
|
||||
do i_1s = 1, List_comb_thr_b2_size(j,i)
|
||||
|
||||
coef = List_comb_thr_b2_coef (i_1s,j,i)
|
||||
beta = List_comb_thr_b2_expo (i_1s,j,i)
|
||||
@ -223,7 +223,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
!$OMP final_grid_points, ng_fit_jast, &
|
||||
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
|
||||
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_b2_size_thr, &
|
||||
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
|
||||
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, &
|
||||
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
|
||||
!$OMP DO
|
||||
@ -238,7 +238,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
|
||||
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
|
||||
|
||||
tmp = 0.d0
|
||||
do i_1s = 1, List_comb_b2_size_thr(j,i)
|
||||
do i_1s = 1, List_comb_thr_b2_size(j,i)
|
||||
|
||||
coef = List_comb_thr_b2_coef (i_1s,j,i)
|
||||
beta = List_comb_thr_b2_expo (i_1s,j,i)
|
||||
|
@ -49,7 +49,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
|
||||
|
||||
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
|
||||
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
|
||||
if(dabs(int_mu - int_coulomb) .lt. 1d-10) cycle
|
||||
! if(dabs(coef)*dabs(int_mu - int_coulomb) .lt. 1d-12) cycle
|
||||
|
||||
tmp += coef * (int_mu - int_coulomb)
|
||||
|
||||
@ -169,7 +169,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_
|
||||
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
|
||||
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
|
||||
|
||||
if( (dabs(ints(1)-ints_coulomb(1)) + dabs(ints(2)-ints_coulomb(2)) + dabs(ints(3)-ints_coulomb(3))) .lt. 3d-10) cycle
|
||||
! if( dabs(coef)*(dabs(ints(1)-ints_coulomb(1)) + dabs(ints(2)-ints_coulomb(2)) + dabs(ints(3)-ints_coulomb(3))) .lt. 3d-10) cycle
|
||||
|
||||
tmp_x += coef * (ints(1) - ints_coulomb(1))
|
||||
tmp_y += coef * (ints(2) - ints_coulomb(2))
|
||||
@ -277,7 +277,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
|
||||
B_center(3) = List_all_comb_b2_cent(3,1)
|
||||
|
||||
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
|
||||
if(dabs(int_fit) .lt. 1d-10) cycle
|
||||
! if(dabs(int_fit*coef) .lt. 1d-12) cycle
|
||||
|
||||
tmp += coef * coef_fit * int_fit
|
||||
|
||||
|
@ -1,70 +1,70 @@
|
||||
|
||||
BEGIN_PROVIDER [ integer, List_comb_b2_size_thr, (ao_num, ao_num)]
|
||||
&BEGIN_PROVIDER [ integer, max_List_comb_b2_size_thr]
|
||||
BEGIN_PROVIDER [ integer, List_comb_thr_b2_size, (ao_num, ao_num)]
|
||||
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b2_size]
|
||||
implicit none
|
||||
integer :: i_1s,i,j,ipoint
|
||||
double precision :: coef,beta,center(3),int_j1b,thr
|
||||
double precision :: r(3),weight,dist
|
||||
thr = 1.d-10
|
||||
List_comb_b2_size_thr = 0
|
||||
thr = 1.d-12
|
||||
List_comb_thr_b2_size = 0
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
do i_1s = 1, List_all_comb_b2_size
|
||||
coef = List_all_comb_b2_coef (i_1s)
|
||||
if(dabs(coef).lt.1.d-10)cycle
|
||||
if(dabs(coef).lt.1.d-12)cycle
|
||||
beta = List_all_comb_b2_expo (i_1s)
|
||||
beta = max(beta,1.d-10)
|
||||
beta = max(beta,1.d-12)
|
||||
center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
|
||||
int_j1b = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
r(1:3) = final_grid_points(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do ipoint = 1, n_points_extra_final_grid
|
||||
r(1:3) = final_grid_points_extra(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector_extra(ipoint)
|
||||
dist = ( center(1) - r(1) )*( center(1) - r(1) )
|
||||
dist += ( center(2) - r(2) )*( center(2) - r(2) )
|
||||
dist += ( center(3) - r(3) )*( center(3) - r(3) )
|
||||
int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight
|
||||
enddo
|
||||
if(dabs(coef)*dabs(int_j1b).gt.thr)then
|
||||
List_comb_b2_size_thr(j,i) += 1
|
||||
List_comb_thr_b2_size(j,i) += 1
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, ao_num
|
||||
do j = 1, i-1
|
||||
List_comb_b2_size_thr(j,i) = List_comb_b2_size_thr(i,j)
|
||||
List_comb_thr_b2_size(j,i) = List_comb_thr_b2_size(i,j)
|
||||
enddo
|
||||
enddo
|
||||
integer :: list(ao_num)
|
||||
do i = 1, ao_num
|
||||
list(i) = maxval(List_comb_b2_size_thr(:,i))
|
||||
list(i) = maxval(List_comb_thr_b2_size(:,i))
|
||||
enddo
|
||||
max_List_comb_b2_size_thr = maxval(list)
|
||||
max_List_comb_thr_b2_size = maxval(list)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, List_comb_thr_b2_coef, ( max_List_comb_b2_size_thr,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_expo, ( max_List_comb_b2_size_thr,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_cent, (3, max_List_comb_b2_size_thr,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_j1b, ( max_List_comb_b2_size_thr ,ao_num, ao_num)]
|
||||
BEGIN_PROVIDER [ double precision, List_comb_thr_b2_coef, ( max_List_comb_thr_b2_size,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_expo, ( max_List_comb_thr_b2_size,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_cent, (3, max_List_comb_thr_b2_size,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_j1b, ( max_List_comb_thr_b2_size ,ao_num, ao_num)]
|
||||
implicit none
|
||||
integer :: i_1s,i,j,ipoint,icount
|
||||
double precision :: coef,beta,center(3),int_j1b,thr
|
||||
double precision :: r(3),weight,dist
|
||||
thr = 1.d-10
|
||||
thr = 1.d-12
|
||||
ao_abs_comb_b2_j1b = 10000000.d0
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
icount = 0
|
||||
do i_1s = 1, List_all_comb_b2_size
|
||||
coef = List_all_comb_b2_coef (i_1s)
|
||||
if(dabs(coef).lt.1.d-10)cycle
|
||||
if(dabs(coef).lt.1.d-12)cycle
|
||||
beta = List_all_comb_b2_expo (i_1s)
|
||||
center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
|
||||
int_j1b = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
r(1:3) = final_grid_points(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do ipoint = 1, n_points_extra_final_grid
|
||||
r(1:3) = final_grid_points_extra(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector_extra(ipoint)
|
||||
dist = ( center(1) - r(1) )*( center(1) - r(1) )
|
||||
dist += ( center(2) - r(2) )*( center(2) - r(2) )
|
||||
dist += ( center(3) - r(3) )*( center(3) - r(3) )
|
||||
@ -83,7 +83,7 @@ END_PROVIDER
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, i-1
|
||||
do icount = 1, List_comb_b2_size_thr(j,i)
|
||||
do icount = 1, List_comb_thr_b2_size(j,i)
|
||||
List_comb_thr_b2_coef(icount,j,i) = List_comb_thr_b2_coef(icount,i,j)
|
||||
List_comb_thr_b2_expo(icount,j,i) = List_comb_thr_b2_expo(icount,i,j)
|
||||
List_comb_thr_b2_cent(1:3,icount,j,i) = List_comb_thr_b2_cent(1:3,icount,i,j)
|
||||
@ -94,14 +94,14 @@ END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, List_comb_b3_size_thr, (ao_num, ao_num)]
|
||||
&BEGIN_PROVIDER [ integer, max_List_comb_b3_size_thr]
|
||||
BEGIN_PROVIDER [ integer, List_comb_thr_b3_size, (ao_num, ao_num)]
|
||||
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b3_size]
|
||||
implicit none
|
||||
integer :: i_1s,i,j,ipoint
|
||||
double precision :: coef,beta,center(3),int_j1b,thr
|
||||
double precision :: r(3),weight,dist
|
||||
thr = 1.d-10
|
||||
List_comb_b3_size_thr = 0
|
||||
thr = 1.d-12
|
||||
List_comb_thr_b3_size = 0
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do i_1s = 1, List_all_comb_b3_size
|
||||
@ -110,43 +110,43 @@ END_PROVIDER
|
||||
center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
|
||||
if(dabs(coef).lt.thr)cycle
|
||||
int_j1b = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
r(1:3) = final_grid_points(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do ipoint = 1, n_points_extra_final_grid
|
||||
r(1:3) = final_grid_points_extra(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector_extra(ipoint)
|
||||
dist = ( center(1) - r(1) )*( center(1) - r(1) )
|
||||
dist += ( center(2) - r(2) )*( center(2) - r(2) )
|
||||
dist += ( center(3) - r(3) )*( center(3) - r(3) )
|
||||
int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight
|
||||
enddo
|
||||
if(dabs(coef)*dabs(int_j1b).gt.thr)then
|
||||
List_comb_b3_size_thr(j,i) += 1
|
||||
List_comb_thr_b3_size(j,i) += 1
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
! do i = 1, ao_num
|
||||
! do j = 1, i-1
|
||||
! List_comb_b3_size_thr(j,i) = List_comb_b3_size_thr(i,j)
|
||||
! List_comb_thr_b3_size(j,i) = List_comb_thr_b3_size(i,j)
|
||||
! enddo
|
||||
! enddo
|
||||
integer :: list(ao_num)
|
||||
do i = 1, ao_num
|
||||
list(i) = maxval(List_comb_b3_size_thr(:,i))
|
||||
list(i) = maxval(List_comb_thr_b3_size(:,i))
|
||||
enddo
|
||||
max_List_comb_b3_size_thr = maxval(list)
|
||||
print*,'max_List_comb_b3_size_thr = ',max_List_comb_b3_size_thr
|
||||
max_List_comb_thr_b3_size = maxval(list)
|
||||
print*,'max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, List_comb_thr_b3_coef, ( max_List_comb_b3_size_thr,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, List_comb_thr_b3_expo, ( max_List_comb_b3_size_thr,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, List_comb_thr_b3_cent, (3, max_List_comb_b3_size_thr,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b3_j1b, ( max_List_comb_b3_size_thr ,ao_num, ao_num)]
|
||||
BEGIN_PROVIDER [ double precision, List_comb_thr_b3_coef, ( max_List_comb_thr_b3_size,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, List_comb_thr_b3_expo, ( max_List_comb_thr_b3_size,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, List_comb_thr_b3_cent, (3, max_List_comb_thr_b3_size,ao_num, ao_num )]
|
||||
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b3_j1b, ( max_List_comb_thr_b3_size ,ao_num, ao_num)]
|
||||
implicit none
|
||||
integer :: i_1s,i,j,ipoint,icount
|
||||
double precision :: coef,beta,center(3),int_j1b,thr
|
||||
double precision :: r(3),weight,dist
|
||||
thr = 1.d-10
|
||||
thr = 1.d-12
|
||||
ao_abs_comb_b3_j1b = 10000000.d0
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
@ -154,13 +154,13 @@ END_PROVIDER
|
||||
do i_1s = 1, List_all_comb_b3_size
|
||||
coef = List_all_comb_b3_coef (i_1s)
|
||||
beta = List_all_comb_b3_expo (i_1s)
|
||||
beta = max(beta,1.d-10)
|
||||
beta = max(beta,1.d-12)
|
||||
center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
|
||||
if(dabs(coef).lt.thr)cycle
|
||||
int_j1b = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
r(1:3) = final_grid_points(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do ipoint = 1, n_points_extra_final_grid
|
||||
r(1:3) = final_grid_points_extra(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector_extra(ipoint)
|
||||
dist = ( center(1) - r(1) )*( center(1) - r(1) )
|
||||
dist += ( center(2) - r(2) )*( center(2) - r(2) )
|
||||
dist += ( center(3) - r(3) )*( center(3) - r(3) )
|
||||
@ -179,7 +179,7 @@ END_PROVIDER
|
||||
|
||||
! do i = 1, ao_num
|
||||
! do j = 1, i-1
|
||||
! do icount = 1, List_comb_b3_size_thr(j,i)
|
||||
! do icount = 1, List_comb_thr_b3_size(j,i)
|
||||
! List_comb_thr_b3_coef(icount,j,i) = List_comb_thr_b3_coef(icount,i,j)
|
||||
! List_comb_thr_b3_expo(icount,j,i) = List_comb_thr_b3_expo(icount,i,j)
|
||||
! List_comb_thr_b3_cent(1:3,icount,j,i) = List_comb_thr_b3_cent(1:3,icount,i,j)
|
||||
|
@ -290,6 +290,7 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num, n_points_final_grid) ]
|
||||
|
134
src/non_h_ints_mu/grad_squared_manu.irp.f
Normal file
134
src/non_h_ints_mu/grad_squared_manu.irp.f
Normal file
@ -0,0 +1,134 @@
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_num, ao_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! tc_grad_square_ao_test(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, i, j, k, l
|
||||
double precision :: weight1, ao_ik_r, ao_i_r
|
||||
double precision, allocatable :: ac_mat(:,:,:,:), bc_mat(:,:,:,:)
|
||||
|
||||
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
|
||||
ac_mat = 0.d0
|
||||
allocate(bc_mat(ao_num,ao_num,ao_num,ao_num))
|
||||
bc_mat = 0.d0
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight1 = final_weight_at_r_vector(ipoint)
|
||||
|
||||
do i = 1, ao_num
|
||||
ao_i_r = weight1 * aos_in_r_array_transp(ipoint,i)
|
||||
|
||||
do k = 1, ao_num
|
||||
ao_ik_r = ao_i_r * aos_in_r_array_transp(ipoint,k)
|
||||
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
ac_mat(k,i,l,j) += ao_ik_r * ( u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint) )
|
||||
bc_mat(k,i,l,j) += ao_ik_r * grad12_j12(l,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
tc_grad_square_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i) + bc_mat(k,i,l,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(ac_mat)
|
||||
deallocate(bc_mat)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, u12sq_j1bsq_test, (ao_num, ao_num, n_points_final_grid) ]
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, i, j
|
||||
double precision :: tmp_x, tmp_y, tmp_z
|
||||
double precision :: tmp1
|
||||
double precision :: time0, time1
|
||||
|
||||
print*, ' providing u12sq_j1bsq_test ...'
|
||||
call wall_time(time0)
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_x = v_1b_grad(1,ipoint)
|
||||
tmp_y = v_1b_grad(2,ipoint)
|
||||
tmp_z = v_1b_grad(3,ipoint)
|
||||
tmp1 = -0.5d0 * (tmp_x * tmp_x + tmp_y * tmp_y + tmp_z * tmp_z)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
u12sq_j1bsq_test(i,j,ipoint) = tmp1 * int2_u2_j1b2_test(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for u12sq_j1bsq_test = ', time1 - time0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao_num, n_points_final_grid) ]
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, i, j, m, igauss
|
||||
double precision :: x, y, z
|
||||
double precision :: tmp_v, tmp_x, tmp_y, tmp_z
|
||||
double precision :: tmp3, tmp4, tmp5, tmp6, tmp7, tmp8, tmp9
|
||||
double precision :: time0, time1
|
||||
double precision, external :: overlap_gauss_r12_ao
|
||||
|
||||
print*, ' providing u12_grad1_u12_j1b_grad1_j1b_test ...'
|
||||
call wall_time(time0)
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
tmp_v = v_1b (ipoint)
|
||||
tmp_x = v_1b_grad(1,ipoint)
|
||||
tmp_y = v_1b_grad(2,ipoint)
|
||||
tmp_z = v_1b_grad(3,ipoint)
|
||||
|
||||
tmp3 = tmp_v * tmp_x
|
||||
tmp4 = tmp_v * tmp_y
|
||||
tmp5 = tmp_v * tmp_z
|
||||
|
||||
tmp6 = -x * tmp3
|
||||
tmp7 = -y * tmp4
|
||||
tmp8 = -z * tmp5
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
tmp9 = int2_u_grad1u_j1b2(i,j,ipoint)
|
||||
|
||||
u12_grad1_u12_j1b_grad1_j1b_test(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2_test(1,i,j,ipoint) &
|
||||
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2_test(2,i,j,ipoint) &
|
||||
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2_test(3,i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b_test = ', time1 - time0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
@ -82,6 +82,7 @@ END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num, ao_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
@ -149,3 +150,4 @@ END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
|
146
src/non_h_ints_mu/new_grad_tc_manu.irp.f
Normal file
146
src/non_h_ints_mu/new_grad_tc_manu.irp.f
Normal file
@ -0,0 +1,146 @@
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (3, ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int2_grad1_u12_ao_test(:,i,j,ipoint) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
|
||||
!
|
||||
! where r1 = r(ipoint)
|
||||
!
|
||||
! if J(r1,r2) = u12:
|
||||
!
|
||||
! int2_grad1_u12_ao_test(:,i,j,ipoint) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
|
||||
! = 0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
|
||||
!
|
||||
! if J(r1,r2) = u12 x v1 x v2
|
||||
!
|
||||
! int2_grad1_u12_ao_test(:,i,j,ipoint) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
|
||||
! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ]
|
||||
! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
|
||||
! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
|
||||
! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
|
||||
!
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, i, j
|
||||
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
|
||||
|
||||
PROVIDE j1b_type
|
||||
|
||||
if(j1b_type .eq. 3) then
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
|
||||
tmp0 = 0.5d0 * v_1b(ipoint)
|
||||
tmp_x = v_1b_grad(1,ipoint)
|
||||
tmp_y = v_1b_grad(2,ipoint)
|
||||
tmp_z = v_1b_grad(3,ipoint)
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint)
|
||||
tmp2 = v_ij_u_cst_mu_j1b_test(i,j,ipoint)
|
||||
|
||||
int2_grad1_u12_ao_test(1,i,j,ipoint) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b_test(1,i,j,ipoint) - tmp2 * tmp_x
|
||||
int2_grad1_u12_ao_test(2,i,j,ipoint) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b_test(2,i,j,ipoint) - tmp2 * tmp_y
|
||||
int2_grad1_u12_ao_test(3,i,j,ipoint) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b_test(3,i,j,ipoint) - tmp2 * tmp_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
|
||||
|
||||
int2_grad1_u12_ao_test(1,i,j,ipoint) = tmp1 * x - x_v_ij_erf_rk_cst_mu_tmp(1,i,j,ipoint)
|
||||
int2_grad1_u12_ao_test(2,i,j,ipoint) = tmp1 * y - x_v_ij_erf_rk_cst_mu_tmp(2,i,j,ipoint)
|
||||
int2_grad1_u12_ao_test(3,i,j,ipoint) = tmp1 * z - x_v_ij_erf_rk_cst_mu_tmp(3,i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
int2_grad1_u12_ao_test *= 0.5d0
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_num, ao_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! tc_grad_and_lapl_ao_test(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) | ij >
|
||||
!
|
||||
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
|
||||
!
|
||||
! This is obtained by integration by parts.
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, i, j, k, l
|
||||
double precision :: weight1, contrib_x, contrib_y, contrib_z, tmp_x, tmp_y, tmp_z
|
||||
double precision :: ao_k_r, ao_i_r, ao_i_dx, ao_i_dy, ao_i_dz
|
||||
double precision, allocatable :: ac_mat(:,:,:,:)
|
||||
|
||||
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
|
||||
ac_mat = 0.d0
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
||||
|
||||
do i = 1, ao_num
|
||||
ao_i_r = weight1 * aos_in_r_array_transp (ipoint,i)
|
||||
ao_i_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,1)
|
||||
ao_i_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,2)
|
||||
ao_i_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,3)
|
||||
|
||||
do k = 1, ao_num
|
||||
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||
|
||||
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)
|
||||
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)
|
||||
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)
|
||||
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
|
||||
contrib_x = int2_grad1_u12_ao_test(1,l,j,ipoint) * tmp_x
|
||||
contrib_y = int2_grad1_u12_ao_test(2,l,j,ipoint) * tmp_y
|
||||
contrib_z = int2_grad1_u12_ao_test(3,l,j,ipoint) * tmp_z
|
||||
|
||||
ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
tc_grad_and_lapl_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(ac_mat)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
@ -9,20 +9,37 @@ program test_ints
|
||||
print *, 'starting ...'
|
||||
|
||||
my_grid_becke = .True.
|
||||
! my_n_pt_r_grid = 30
|
||||
my_n_pt_r_grid = 10
|
||||
! my_n_pt_a_grid = 50
|
||||
my_n_pt_r_grid = 10 ! small grid for quick debug
|
||||
my_n_pt_a_grid = 26 ! small grid for quick debug
|
||||
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
||||
my_n_pt_a_grid = 14 ! small grid for quick debug
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
call routine_int2_u_grad1u_j1b2
|
||||
call routine_v_ij_erf_rk_cst_mu_j1b
|
||||
call routine_x_v_ij_erf_rk_cst_mu_tmp_j1b
|
||||
call routine_v_ij_u_cst_mu_j1b
|
||||
|
||||
!
|
||||
! call routine_test_j1b
|
||||
my_n_pt_r_extra_grid = 30
|
||||
my_n_pt_a_extra_grid = 50 ! small extra_grid for quick debug
|
||||
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
|
||||
|
||||
!! OK
|
||||
!call routine_int2_u_grad1u_j1b2
|
||||
!! OK
|
||||
!call routine_v_ij_erf_rk_cst_mu_j1b
|
||||
!! OK
|
||||
! call routine_x_v_ij_erf_rk_cst_mu_tmp_j1b
|
||||
!! OK
|
||||
! call routine_v_ij_u_cst_mu_j1b
|
||||
|
||||
!! OK
|
||||
!call routine_int2_u2_j1b2
|
||||
|
||||
!! OK
|
||||
!call routine_int2_u_grad1u_x_j1b2
|
||||
|
||||
!! OK
|
||||
! call routine_int2_grad1u2_grad2u2_j1b2
|
||||
! call routine_int2_u_grad1u_j1b2
|
||||
! call test_total_grad_lapl
|
||||
call test_total_grad_square
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_test_j1b
|
||||
@ -42,7 +59,7 @@ subroutine routine_test_j1b
|
||||
print*,'List_all_comb_b3_coef,icount = ',List_all_comb_b3_size,icount
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do icount = 1, List_comb_b3_size_thr(j,i)
|
||||
do icount = 1, List_comb_thr_b3_size(j,i)
|
||||
print*,'',j,i
|
||||
print*,List_comb_thr_b3_expo(icount,j,i),List_comb_thr_b3_coef(icount,j,i)
|
||||
print*,List_comb_thr_b3_cent(1:3,icount,j,i)
|
||||
@ -51,7 +68,7 @@ subroutine routine_test_j1b
|
||||
! enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'max_List_comb_b3_size_thr = ',max_List_comb_b3_size_thr,List_all_comb_b3_size
|
||||
print*,'max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size,List_all_comb_b3_size
|
||||
|
||||
end
|
||||
|
||||
@ -221,7 +238,7 @@ end
|
||||
|
||||
|
||||
|
||||
subroutine routine_v_ij_u_cst_mu_j1b
|
||||
subroutine routine_v_ij_u_cst_mu_j1b_test
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
@ -286,13 +303,13 @@ subroutine routine_int2_grad1u2_grad2u2_j1b2
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
double precision, allocatable :: ints(:,:,:)
|
||||
allocate(ints(ao_num, ao_num, n_points_final_grid))
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
read(33,*)ints(j,i,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
! do ipoint = 1, n_points_final_grid
|
||||
! do i = 1, ao_num
|
||||
! do j = 1, ao_num
|
||||
! read(33,*)ints(j,i,ipoint)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
@ -306,18 +323,18 @@ subroutine routine_int2_grad1u2_grad2u2_j1b2
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! !array(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! !array(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! !array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! !array_ref(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint)).gt.1.d-6)then
|
||||
if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint)).gt.1.d-6)then
|
||||
print*,j,i,ipoint
|
||||
print*,int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) , int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint))
|
||||
! if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint)).gt.1.d-6)then
|
||||
! if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint)).gt.1.d-6)then
|
||||
! print*,j,i,ipoint
|
||||
! print*,int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) , int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint))
|
||||
! print*,int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) , int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint))
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
! stop
|
||||
! endif
|
||||
! endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -343,4 +360,218 @@ subroutine routine_int2_grad1u2_grad2u2_j1b2
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_int2_u2_j1b2
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
! print*,'ao_overlap_abs = '
|
||||
! do i = 1, ao_num
|
||||
! write(*,'(100(F10.5,X))')ao_overlap_abs(i,:)
|
||||
! enddo
|
||||
! print*,'center = '
|
||||
! do i = 1, ao_num
|
||||
! write(*,'(100(F10.5,X))')ao_prod_center(2,i,:)
|
||||
! enddo
|
||||
! print*,'sigma = '
|
||||
! do i = 1, ao_num
|
||||
! write(*,'(100(F10.5,X))')ao_prod_sigma(i,:)
|
||||
! enddo
|
||||
|
||||
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += int2_u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += int2_u2_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine routine_int2_u_grad1u_x_j1b2
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l,m
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
! print*,'ao_overlap_abs = '
|
||||
! do i = 1, ao_num
|
||||
! write(*,'(100(F10.5,X))')ao_overlap_abs(i,:)
|
||||
! enddo
|
||||
! print*,'center = '
|
||||
! do i = 1, ao_num
|
||||
! write(*,'(100(F10.5,X))')ao_prod_center(2,i,:)
|
||||
! enddo
|
||||
! print*,'sigma = '
|
||||
! do i = 1, ao_num
|
||||
! write(*,'(100(F10.5,X))')ao_prod_sigma(i,:)
|
||||
! enddo
|
||||
|
||||
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do m = 1, 3
|
||||
array(j,i,l,k) += int2_u_grad1u_x_j1b2_test(m,j,i,ipoint) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += int2_u_grad1u_x_j1b2(m,j,i,ipoint) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_v_ij_u_cst_mu_j1b
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += v_ij_u_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += v_ij_u_cst_mu_j1b(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine test_total_grad_lapl
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(tc_grad_and_lapl_ao_test(j,i,l,k) - tc_grad_and_lapl_ao(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(tc_grad_and_lapl_ao(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(tc_grad_and_lapl_ao(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine test_total_grad_square
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(tc_grad_square_ao_test(j,i,l,k) - tc_grad_square_ao(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(tc_grad_square_ao(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(tc_grad_square_ao(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
end
|
||||
|
Loading…
Reference in New Issue
Block a user