2023-02-06 18:17:56 +01:00
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! ---
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BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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!
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! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^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), expo_fit, coef_fit
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double precision :: coef, beta, B_center(3)
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double precision :: tmp
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double precision :: wall0, wall1
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double precision :: int_gauss, dsqpi_3_2, int_j1b
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double precision :: factor_ij_1s, beta_ij, center_ij_1s(3), sq_pi_3_2
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double precision, allocatable :: int_fit_v(:)
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2023-03-04 14:28:29 +01:00
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double precision, external :: overlap_gauss_r12_ao
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2023-02-06 18:17:56 +01:00
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double precision, external :: overlap_gauss_r12_ao_with1s
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print*, ' providing int2_grad1u2_grad2u2_j1b2_test ...'
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sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
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provide mu_erf final_grid_points_transp j1b_pen List_comb_thr_b3_coef
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call wall_time(wall0)
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int2_grad1u2_grad2u2_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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!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
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!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_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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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
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!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b, &
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2023-03-28 11:21:19 +02:00
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!$OMP ao_overlap_abs,sq_pi_3_2,thrsh_cycle_tc)
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2023-02-06 18:17:56 +01:00
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!$OMP DO SCHEDULE(dynamic)
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2023-03-04 14:28:29 +01:00
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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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2023-03-28 11:21:19 +02:00
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if(ao_overlap_abs(j,i) .lt. thrsh_cycle_tc) then
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2023-03-04 14:28:29 +01:00
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cycle
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endif
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! --- --- ---
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! i_1s = 1
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! --- --- ---
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int_j1b = ao_abs_comb_b3_j1b(1,j,i)
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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_1_erf_x_2(i_fit)
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coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit)
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2023-03-28 11:21:19 +02:00
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! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
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2023-03-04 14:28:29 +01:00
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int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j)
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int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
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enddo
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2023-02-06 18:17:56 +01:00
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2023-03-04 14:28:29 +01:00
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! --- --- ---
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! i_1s > 1
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! --- --- ---
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2023-02-06 18:17:56 +01:00
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2023-03-04 14:28:29 +01:00
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do i_1s = 2, 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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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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2023-02-06 18:17:56 +01:00
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2023-03-04 14:28:29 +01:00
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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_1_erf_x_2(i_fit)
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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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coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
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2023-03-28 11:21:19 +02:00
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! if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
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2023-02-06 18:17:56 +01:00
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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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2023-03-04 14:28:29 +01:00
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int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
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int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
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enddo
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2023-02-06 18:17:56 +01:00
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enddo
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2023-03-04 14:28:29 +01:00
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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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2023-02-06 18:17:56 +01:00
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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 = 1, i-1
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int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) = int2_grad1u2_grad2u2_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_grad1u2_grad2u2_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_v, (ao_num, ao_num, n_points_final_grid)]
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!
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! BEGIN_DOC
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! !
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! ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
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! !
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! END_DOC
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!
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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), expo_fit, coef_fit
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double precision :: coef, beta, B_center(3)
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double precision :: tmp
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double precision :: wall0, wall1
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double precision, allocatable :: int_fit_v(:),big_array(:,:,:)
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double precision, external :: overlap_gauss_r12_ao_with1s
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print*, ' providing int2_grad1u2_grad2u2_j1b2_test_v ...'
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provide mu_erf final_grid_points_transp j1b_pen
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call wall_time(wall0)
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double precision :: int_j1b
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big_array(:,:,:) = 0.d0
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allocate(big_array(n_points_final_grid,ao_num, 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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!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_j1b) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size,&
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!$OMP final_grid_points_transp, ng_fit_jast, &
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!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
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!$OMP List_comb_thr_b3_cent, big_array,&
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2023-03-28 11:21:19 +02:00
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!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs,thrsh_cycle_tc)
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2023-02-06 18:17:56 +01:00
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!
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allocate(int_fit_v(n_points_final_grid))
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!$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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2023-03-28 11:21:19 +02:00
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if(ao_overlap_abs(j,i) .lt. thrsh_cycle_tc) then
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2023-02-06 18:17:56 +01:00
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cycle
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endif
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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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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_1_erf_x_2(i_fit)
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coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
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call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, size(final_grid_points_transp,1),&
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expo_fit, i, j, int_fit_v, size(int_fit_v,1),n_points_final_grid)
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do ipoint = 1, n_points_final_grid
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big_array(ipoint,j,i) += coef_fit * int_fit_v(ipoint)
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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deallocate(int_fit_v)
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!$OMP END PARALLEL
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do i = 1, ao_num
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do j = i, ao_num
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do ipoint = 1, n_points_final_grid
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int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
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enddo
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enddo
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enddo
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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_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
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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_grad1u2_grad2u2_j1b2_test_v', wall1 - wall0
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END_PROVIDER
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! ---
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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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double precision :: factor_ij_1s,beta_ij,center_ij_1s(3),sq_pi_3_2
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print*, ' providing int2_u2_j1b2_test ...'
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sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
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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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!$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
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!$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 expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2, &
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2023-03-28 11:21:19 +02:00
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!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b,thrsh_cycle_tc)
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2023-02-06 18:17:56 +01:00
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do i = 1, ao_num
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do j = i, ao_num
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tmp = 0.d0
|
2023-03-04 14:28:29 +01:00
|
|
|
|
|
|
|
|
! --- --- ---
|
|
|
|
|
! i_1s = 1
|
|
|
|
|
! --- --- ---
|
|
|
|
|
|
|
|
|
|
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
|
2023-03-28 11:21:19 +02:00
|
|
|
if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
|
2023-03-04 14:28:29 +01:00
|
|
|
do i_fit = 1, ng_fit_jast
|
|
|
|
|
expo_fit = expo_gauss_j_mu_x_2(i_fit)
|
|
|
|
|
coef_fit = coef_gauss_j_mu_x_2(i_fit)
|
2023-03-28 11:21:19 +02:00
|
|
|
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
|
2023-03-04 14:28:29 +01:00
|
|
|
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
|
|
|
|
|
tmp += coef_fit * int_fit
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! --- --- ---
|
|
|
|
|
! i_1s > 1
|
|
|
|
|
! --- --- ---
|
|
|
|
|
|
|
|
|
|
do i_1s = 2, List_comb_thr_b3_size(j,i)
|
2023-02-06 18:17:56 +01:00
|
|
|
|
|
|
|
|
coef = List_comb_thr_b3_coef (i_1s,j,i)
|
|
|
|
|
beta = List_comb_thr_b3_expo (i_1s,j,i)
|
|
|
|
|
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
|
2023-03-28 11:21:19 +02:00
|
|
|
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
|
2023-02-06 18:17:56 +01:00
|
|
|
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
|
|
|
|
|
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
|
|
|
|
|
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
|
|
|
|
|
|
|
|
|
|
do i_fit = 1, ng_fit_jast
|
|
|
|
|
expo_fit = expo_gauss_j_mu_x_2(i_fit)
|
|
|
|
|
coef_fit = coef_gauss_j_mu_x_2(i_fit)
|
|
|
|
|
!DIR$ FORCEINLINE
|
|
|
|
|
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
|
2023-03-28 11:21:19 +02:00
|
|
|
! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
|
2023-03-04 14:28:29 +01:00
|
|
|
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
|
|
|
|
|
tmp += coef * coef_fit * int_fit
|
2023-02-06 18:17:56 +01:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
int2_u2_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_u2_j1b2_test(j,i,ipoint) = int2_u2_j1b2_test(i,j,ipoint)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
call wall_time(wall1)
|
|
|
|
|
print*, ' wall time for int2_u2_j1b2_test', wall1 - wall0
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n_points_final_grid, 3)]
|
|
|
|
|
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
!
|
|
|
|
|
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
|
|
|
|
|
!
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i, j, ipoint, i_1s, i_fit
|
|
|
|
|
double precision :: r(3), int_fit(3), expo_fit, coef_fit
|
|
|
|
|
double precision :: coef, beta, B_center(3), dist
|
|
|
|
|
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coef_tmp
|
|
|
|
|
double precision :: tmp_x, tmp_y, tmp_z, int_j1b
|
|
|
|
|
double precision :: wall0, wall1, sq_pi_3_2,sq_alpha
|
|
|
|
|
|
|
|
|
|
print*, ' providing int2_u_grad1u_x_j1b2_test ...'
|
|
|
|
|
|
|
|
|
|
sq_pi_3_2 = dacos(-1.D0)**(1.d0)
|
|
|
|
|
provide mu_erf final_grid_points j1b_pen
|
|
|
|
|
call wall_time(wall0)
|
|
|
|
|
|
|
|
|
|
int2_u_grad1u_x_j1b2_test = 0.d0
|
|
|
|
|
|
|
|
|
|
!$OMP PARALLEL DEFAULT (NONE) &
|
|
|
|
|
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
|
|
|
|
!$OMP coef_fit, expo_fit, int_fit, alpha_1s, dist, &
|
|
|
|
|
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
|
|
|
|
|
!$OMP tmp_x, tmp_y, tmp_z,int_j1b,sq_alpha) &
|
|
|
|
|
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
|
|
|
|
|
!$OMP final_grid_points, ng_fit_jast, &
|
|
|
|
|
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
|
|
|
|
|
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
|
2023-03-28 11:21:19 +02:00
|
|
|
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2,thrsh_cycle_tc)
|
2023-02-06 18:17:56 +01:00
|
|
|
!$OMP DO
|
|
|
|
|
|
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
r(1) = final_grid_points(1,ipoint)
|
|
|
|
|
r(2) = final_grid_points(2,ipoint)
|
|
|
|
|
r(3) = final_grid_points(3,ipoint)
|
|
|
|
|
|
|
|
|
|
do i = 1, ao_num
|
|
|
|
|
do j = i, ao_num
|
|
|
|
|
|
|
|
|
|
tmp_x = 0.d0
|
|
|
|
|
tmp_y = 0.d0
|
|
|
|
|
tmp_z = 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)
|
2023-03-28 11:21:19 +02:00
|
|
|
if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
|
2023-02-06 18:17:56 +01:00
|
|
|
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)
|
|
|
|
|
do i_fit = 1, ng_fit_jast
|
|
|
|
|
|
|
|
|
|
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
|
|
|
|
|
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
|
|
|
|
|
|
|
|
|
|
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))
|
|
|
|
|
|
|
|
|
|
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
|
|
|
|
|
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
|
|
|
|
|
sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
|
2023-03-28 11:21:19 +02:00
|
|
|
! if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
|
2023-02-06 18:17:56 +01:00
|
|
|
|
|
|
|
|
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
|
|
|
|
|
|
|
|
|
|
tmp_x += coef_tmp * int_fit(1)
|
|
|
|
|
tmp_y += coef_tmp * int_fit(2)
|
|
|
|
|
tmp_z += coef_tmp * int_fit(3)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = tmp_x
|
|
|
|
|
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = tmp_y
|
|
|
|
|
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = tmp_z
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
do i = 2, ao_num
|
|
|
|
|
do j = 1, i-1
|
|
|
|
|
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,1)
|
|
|
|
|
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,2)
|
|
|
|
|
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
call wall_time(wall1)
|
|
|
|
|
print*, ' wall time for int2_u_grad1u_x_j1b2_test', wall1 - wall0
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
|
|
|
|
|
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
!
|
|
|
|
|
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
|
|
|
|
|
!
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i, j, ipoint, i_1s, i_fit
|
|
|
|
|
double precision :: r(3), int_fit, expo_fit, coef_fit, coef_tmp
|
|
|
|
|
double precision :: coef, beta, B_center(3), dist
|
|
|
|
|
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, tmp
|
|
|
|
|
double precision :: wall0, wall1
|
|
|
|
|
double precision, external :: NAI_pol_mult_erf_ao_with1s
|
|
|
|
|
double precision :: j12_mu_r12,int_j1b
|
|
|
|
|
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
|
|
|
|
|
double precision :: beta_ij,center_ij_1s(3),factor_ij_1s
|
|
|
|
|
|
|
|
|
|
print*, ' providing int2_u_grad1u_j1b2_test ...'
|
|
|
|
|
|
|
|
|
|
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
|
|
|
|
|
|
|
|
|
|
provide mu_erf final_grid_points j1b_pen ao_overlap_abs List_comb_thr_b3_cent
|
|
|
|
|
call wall_time(wall0)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
int2_u_grad1u_j1b2_test = 0.d0
|
|
|
|
|
|
|
|
|
|
!$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, &
|
|
|
|
|
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, &
|
2023-03-28 11:21:19 +02:00
|
|
|
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test,thrsh_cycle_tc)
|
2023-02-06 18:17:56 +01:00
|
|
|
!$OMP DO
|
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
do i = 1, ao_num
|
|
|
|
|
do j = i, ao_num
|
2023-03-04 14:28:29 +01:00
|
|
|
|
2023-03-28 11:21:19 +02:00
|
|
|
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc) cycle
|
2023-03-04 14:28:29 +01:00
|
|
|
|
2023-02-06 18:17:56 +01:00
|
|
|
r(1) = final_grid_points(1,ipoint)
|
|
|
|
|
r(2) = final_grid_points(2,ipoint)
|
|
|
|
|
r(3) = final_grid_points(3,ipoint)
|
|
|
|
|
|
|
|
|
|
tmp = 0.d0
|
2023-03-04 14:28:29 +01:00
|
|
|
|
|
|
|
|
! --- --- ---
|
|
|
|
|
! i_1s = 1
|
|
|
|
|
! --- --- ---
|
|
|
|
|
|
|
|
|
|
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
|
2023-03-28 11:21:19 +02:00
|
|
|
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
|
2023-03-04 14:28:29 +01:00
|
|
|
do i_fit = 1, ng_fit_jast
|
|
|
|
|
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
|
2023-03-28 11:21:19 +02:00
|
|
|
! if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.thrsh_cycle_tc) cycle
|
2023-03-04 14:28:29 +01:00
|
|
|
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
|
|
|
|
|
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r)
|
|
|
|
|
tmp += coef_fit * int_fit
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! --- --- ---
|
|
|
|
|
! i_1s > 1
|
|
|
|
|
! --- --- ---
|
|
|
|
|
|
|
|
|
|
do i_1s = 2, List_comb_thr_b3_size(j,i)
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2023-02-06 18:17:56 +01:00
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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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2023-03-28 11:21:19 +02:00
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! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
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2023-02-06 18:17:56 +01:00
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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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2023-03-28 11:21:19 +02:00
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! if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.thrsh_cycle_tc)cycle
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2023-02-06 18:17:56 +01:00
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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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2023-03-28 11:21:19 +02:00
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! if(expo_coef_1s .gt. 20.d0) cycle
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2023-02-06 18:17:56 +01:00
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coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
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2023-03-28 11:21:19 +02:00
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! if(dabs(coef_tmp) .lt. 1d-08) cycle
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2023-02-06 18:17:56 +01:00
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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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