mirror of
https://github.com/QuantumPackage/qp2.git
synced 2025-05-01 04:34:46 +02:00
406 lines
13 KiB
Fortran
406 lines
13 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, int2_grad1u_grad2u_j1b, (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), int_fit, expo_fit, coef_fit
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double precision :: coef, beta, B_center(3)
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double precision :: wall0, wall1
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double precision, allocatable :: tmp(:,:,:)
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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_grad1u_grad2u_j1b = 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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!$OMP coef_fit, expo_fit, int_fit, tmp) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
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!$OMP final_grid_points, n_max_fit_slat, &
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!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
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!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
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!$OMP List_all_comb_b3_cent, int2_grad1u_grad2u_j1b)
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allocate( tmp(ao_num,ao_num,n_points_final_grid) )
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tmp = 0.d0
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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do j = i, ao_num
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do i_1s = 1, List_all_comb_b3_size
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coef = List_all_comb_b3_coef (i_1s)
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beta = List_all_comb_b3_expo (i_1s)
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B_center(1) = List_all_comb_b3_cent(1,i_1s)
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B_center(2) = List_all_comb_b3_cent(2,i_1s)
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B_center(3) = List_all_comb_b3_cent(3,i_1s)
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do i_fit = 1, n_max_fit_slat
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expo_fit = expo_gauss_1_erf_x_2(i_fit)
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coef_fit = coef_gauss_1_erf_x_2(i_fit)
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int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
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tmp(j,i,ipoint) += -0.25d0 * coef * coef_fit * int_fit
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP CRITICAL
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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do j = i, ao_num
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int2_grad1u_grad2u_j1b(j,i,ipoint) += tmp(j,i,ipoint)
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enddo
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate( tmp )
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!$OMP END PARALLEL
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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_grad1u_grad2u_j1b(j,i,ipoint) = int2_grad1u_grad2u_j1b(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_grad1u_grad2u_j1b', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, int2_u2_j1b, (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)
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double precision :: wall0, wall1
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double precision, allocatable :: tmp(:,:,:)
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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_j1b = 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) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
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!$OMP final_grid_points, n_max_fit_slat, &
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!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
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!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
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!$OMP List_all_comb_b3_cent, int2_u2_j1b)
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allocate( tmp(ao_num,ao_num,n_points_final_grid) )
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tmp = 0.d0
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!$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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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_1s = 1, List_all_comb_b3_size
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coef = List_all_comb_b3_coef (i_1s)
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beta = List_all_comb_b3_expo (i_1s)
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B_center(1) = List_all_comb_b3_cent(1,i_1s)
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B_center(2) = List_all_comb_b3_cent(2,i_1s)
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B_center(3) = List_all_comb_b3_cent(3,i_1s)
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do i_fit = 1, n_max_fit_slat
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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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int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
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tmp(j,i,ipoint) += coef * coef_fit * int_fit
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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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!$OMP END DO
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!$OMP CRITICAL
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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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int2_u2_j1b(j,i,ipoint) += tmp(j,i,ipoint)
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enddo
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate( tmp )
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!$OMP END PARALLEL
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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_u2_j1b(j,i,ipoint) = int2_u2_j1b(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_j1b', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b, (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)
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double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coeff_1s
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double precision :: wall0, wall1
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double precision, allocatable :: tmp(:,:,:,:)
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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_j1b = 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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!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, &
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!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coeff_1s) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
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!$OMP final_grid_points, n_max_fit_slat, &
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!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
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!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
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!$OMP List_all_comb_b3_cent, int2_u_grad1u_x_j1b)
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allocate( tmp(3,ao_num,ao_num,n_points_final_grid) )
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tmp = 0.d0
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!$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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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_1s = 1, List_all_comb_b3_size
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coef = List_all_comb_b3_coef (i_1s)
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beta = List_all_comb_b3_expo (i_1s)
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B_center(1) = List_all_comb_b3_cent(1,i_1s)
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B_center(2) = List_all_comb_b3_cent(2,i_1s)
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B_center(3) = List_all_comb_b3_cent(3,i_1s)
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do i_fit = 1, n_max_fit_slat
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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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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 &
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* ( (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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if(expo_coef_1s .gt. 80.d0) cycle
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coeff_1s = dexp(-expo_coef_1s)
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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(1,j,i,ipoint) += coef * coef_fit * coeff_1s * int_fit(1)
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tmp(2,j,i,ipoint) += coef * coef_fit * coeff_1s * int_fit(2)
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tmp(3,j,i,ipoint) += coef * coef_fit * coeff_1s * int_fit(3)
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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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!$OMP END DO
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!$OMP CRITICAL
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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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int2_u_grad1u_x_j1b(1,j,i,ipoint) += tmp(1,j,i,ipoint)
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int2_u_grad1u_x_j1b(2,j,i,ipoint) += tmp(2,j,i,ipoint)
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int2_u_grad1u_x_j1b(3,j,i,ipoint) += tmp(3,j,i,ipoint)
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enddo
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate( tmp )
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!$OMP END PARALLEL
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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_u_grad1u_x_j1b(1,j,i,ipoint) = int2_u_grad1u_x_j1b(1,i,j,ipoint)
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int2_u_grad1u_x_j1b(2,j,i,ipoint) = int2_u_grad1u_x_j1b(2,i,j,ipoint)
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int2_u_grad1u_x_j1b(3,j,i,ipoint) = int2_u_grad1u_x_j1b(3,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_x_j1b', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b, (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
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double precision :: coef, beta, B_center(3)
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double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coeff_1s
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double precision :: wall0, wall1
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double precision, allocatable :: tmp(:,:,:)
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double precision, external :: NAI_pol_mult_erf_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_u_grad1u_j1b = 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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!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, &
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!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coeff_1s) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
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!$OMP final_grid_points, n_max_fit_slat, &
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!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
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!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
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!$OMP List_all_comb_b3_cent, int2_u_grad1u_j1b)
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allocate( tmp(ao_num,ao_num,n_points_final_grid) )
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tmp = 0.d0
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!$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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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_1s = 1, List_all_comb_b3_size
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coef = List_all_comb_b3_coef (i_1s)
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beta = List_all_comb_b3_expo (i_1s)
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B_center(1) = List_all_comb_b3_cent(1,i_1s)
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B_center(2) = List_all_comb_b3_cent(2,i_1s)
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B_center(3) = List_all_comb_b3_cent(3,i_1s)
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do i_fit = 1, n_max_fit_slat
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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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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 &
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* ( (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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if(expo_coef_1s .gt. 80.d0) cycle
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coeff_1s = dexp(-expo_coef_1s)
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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(j,i,ipoint) += coef * coef_fit * coeff_1s * int_fit
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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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!$OMP END DO
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!$OMP CRITICAL
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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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int2_u_grad1u_j1b(j,i,ipoint) += tmp(j,i,ipoint)
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enddo
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate( tmp )
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!$OMP END PARALLEL
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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_u_grad1u_j1b(j,i,ipoint) = int2_u_grad1u_j1b(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_j1b', wall1 - wall0
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END_PROVIDER
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! ---
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