454 lines
16 KiB
Fortran
454 lines
16 KiB
Fortran
!
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!! ---
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!
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!BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (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} 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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! integer :: i_mask_grid
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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 :: wall0, wall1
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!
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! integer, allocatable :: n_mask_grid(:)
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! double precision, allocatable :: r_mask_grid(:,:)
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! double precision, allocatable :: int_fit_v(:)
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!
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! print*, ' providing int2_grad1u2_grad2u2_j1b2'
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!
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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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!
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! int2_grad1u2_grad2u2_j1b2(:,:,:) = 0.d0
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!
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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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! !$OMP coef_fit, expo_fit, int_fit_v, n_mask_grid, &
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! !$OMP i_mask_grid, r_mask_grid) &
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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_transp, 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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! !$OMP List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2, &
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! !$OMP ao_overlap_abs)
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!
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! allocate(int_fit_v(n_points_final_grid))
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! allocate(n_mask_grid(n_points_final_grid))
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! allocate(r_mask_grid(n_points_final_grid,3))
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!
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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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!
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! if(ao_overlap_abs(j,i) .lt. 1.d-12) then
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! cycle
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! endif
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!
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! do i_fit = 1, n_max_fit_slat
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!
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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) * (-0.25d0)
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!
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! ! ---
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!
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! call overlap_gauss_r12_ao_v(final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
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!
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! i_mask_grid = 0 ! dim
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! n_mask_grid = 0 ! ind
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! r_mask_grid = 0.d0 ! val
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! do ipoint = 1, n_points_final_grid
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!
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! int2_grad1u2_grad2u2_j1b2(j,i,ipoint) += coef_fit * int_fit_v(ipoint)
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!
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! if(dabs(int_fit_v(ipoint)) .gt. 1d-10) then
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! i_mask_grid += 1
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! n_mask_grid(i_mask_grid ) = ipoint
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! r_mask_grid(i_mask_grid,1) = final_grid_points_transp(ipoint,1)
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! r_mask_grid(i_mask_grid,2) = final_grid_points_transp(ipoint,2)
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! r_mask_grid(i_mask_grid,3) = final_grid_points_transp(ipoint,3)
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! endif
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!
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! enddo
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!
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! if(i_mask_grid .eq. 0) cycle
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!
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! ! ---
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!
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! do i_1s = 2, List_all_comb_b3_size
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!
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! coef = List_all_comb_b3_coef (i_1s) * coef_fit
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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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!
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! call overlap_gauss_r12_ao_with1s_v(B_center, beta, r_mask_grid, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, i_mask_grid)
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!
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! do ipoint = 1, i_mask_grid
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! int2_grad1u2_grad2u2_j1b2(j,i,n_mask_grid(ipoint)) += coef * int_fit_v(ipoint)
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! enddo
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!
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! enddo
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!
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! ! ---
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!
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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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!
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! deallocate(n_mask_grid)
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! deallocate(r_mask_grid)
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! deallocate(int_fit_v)
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!
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! !$OMP END PARALLEL
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!
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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(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2(i,j,ipoint)
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! enddo
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! enddo
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! enddo
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!
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! call wall_time(wall1)
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! print*, ' wall time for int2_grad1u2_grad2u2_j1b2', wall1 - wall0
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!
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!END_PROVIDER
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!
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!! ---
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!
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!BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (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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! ! 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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!
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! implicit none
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! integer :: i, j, ipoint, i_1s, i_fit
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! integer :: i_mask_grid
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! double precision :: r(3), expo_fit, coef_fit
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! double precision :: coef, beta, B_center(3), tmp
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! double precision :: wall0, wall1
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!
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! integer, allocatable :: n_mask_grid(:)
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! double precision, allocatable :: r_mask_grid(:,:)
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! double precision, allocatable :: int_fit_v(:)
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!
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! print*, ' providing int2_u2_j1b2'
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!
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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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!
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! int2_u2_j1b2(:,:,:) = 0.d0
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!
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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, &
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! !$OMP i_mask_grid, n_mask_grid, r_mask_grid ) &
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! !$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
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! !$OMP final_grid_points_transp, n_max_fit_slat, &
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! !$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_j1b2)
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!
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! allocate(n_mask_grid(n_points_final_grid))
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! allocate(r_mask_grid(n_points_final_grid,3))
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! allocate(int_fit_v(n_points_final_grid))
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!
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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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!
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! do i_fit = 1, n_max_fit_slat
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!
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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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! ! ---
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!
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! call overlap_gauss_r12_ao_v(final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
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!
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! i_mask_grid = 0 ! dim
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! n_mask_grid = 0 ! ind
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! r_mask_grid = 0.d0 ! val
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!
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! do ipoint = 1, n_points_final_grid
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! int2_u2_j1b2(j,i,ipoint) += coef_fit * int_fit_v(ipoint)
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!
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! if(dabs(int_fit_v(ipoint)) .gt. 1d-10) then
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! i_mask_grid += 1
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! n_mask_grid(i_mask_grid ) = ipoint
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! r_mask_grid(i_mask_grid,1) = final_grid_points_transp(ipoint,1)
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! r_mask_grid(i_mask_grid,2) = final_grid_points_transp(ipoint,2)
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! r_mask_grid(i_mask_grid,3) = final_grid_points_transp(ipoint,3)
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! endif
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! enddo
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!
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! if(i_mask_grid .eq. 0) cycle
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!
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! ! ---
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!
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! do i_1s = 2, List_all_comb_b3_size
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!
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! coef = List_all_comb_b3_coef (i_1s) * coef_fit
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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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!
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! call overlap_gauss_r12_ao_with1s_v(B_center, beta, r_mask_grid, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, i_mask_grid)
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!
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! do ipoint = 1, i_mask_grid
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! int2_u2_j1b2(j,i,n_mask_grid(ipoint)) += coef * int_fit_v(ipoint)
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! enddo
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!
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! enddo
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!
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! ! ---
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!
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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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!
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! deallocate(n_mask_grid)
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! deallocate(r_mask_grid)
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! deallocate(int_fit_v)
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!
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! !$OMP END PARALLEL
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!
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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(j,i,ipoint) = int2_u2_j1b2(i,j,ipoint)
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! enddo
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! enddo
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! enddo
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!
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! call wall_time(wall1)
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! print*, ' wall time for int2_u2_j1b2', wall1 - wall0
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!
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!END_PROVIDER
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!
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!! ---
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!
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!BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
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!
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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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!
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! implicit none
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!
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! integer :: i, j, ipoint, i_1s, i_fit
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! integer :: i_mask_grid1, i_mask_grid2, i_mask_grid3, i_mask_grid(3)
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! double precision :: x, y, z, 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, expo_coef_1s
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! double precision :: wall0, wall1
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!
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! integer, allocatable :: n_mask_grid(:,:)
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! double precision, allocatable :: r_mask_grid(:,:,:)
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! double precision, allocatable :: int_fit_v(:,:), dist(:,:), centr_1s(:,:,:)
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!
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! print*, ' providing int2_u_grad1u_x_j1b2'
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!
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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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!
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! int2_u_grad1u_x_j1b2(:,:,:,:) = 0.d0
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!
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! !$OMP PARALLEL DEFAULT (NONE) &
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! !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, x, y, z, coef, beta, &
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! !$OMP coef_fit, expo_fit, int_fit_v, alpha_1s, dist, B_center,&
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! !$OMP alpha_1s_inv, centr_1s, expo_coef_1s, &
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! !$OMP i_mask_grid1, i_mask_grid2, i_mask_grid3, i_mask_grid, &
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! !$OMP n_mask_grid, r_mask_grid) &
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! !$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
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! !$OMP final_grid_points_transp, n_max_fit_slat, &
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! !$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_j1b2)
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!
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! allocate(dist(n_points_final_grid,3))
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! allocate(centr_1s(n_points_final_grid,3,3))
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! allocate(n_mask_grid(n_points_final_grid,3))
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! allocate(r_mask_grid(n_points_final_grid,3,3))
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! allocate(int_fit_v(n_points_final_grid,3))
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!
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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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! do i_fit = 1, n_max_fit_slat
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!
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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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! ! ---
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!
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! call NAI_pol_x_mult_erf_ao_with1s_v0(i, j, expo_fit, final_grid_points_transp, n_points_final_grid, 1.d+9, final_grid_points_transp, n_points_final_grid, int_fit_v, n_points_final_grid, n_points_final_grid)
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!
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! i_mask_grid1 = 0 ! dim
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! i_mask_grid2 = 0 ! dim
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! i_mask_grid3 = 0 ! dim
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! n_mask_grid = 0 ! ind
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! r_mask_grid = 0.d0 ! val
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! do ipoint = 1, n_points_final_grid
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!
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! ! ---
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!
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! int2_u_grad1u_x_j1b2(j,i,ipoint,1) += coef_fit * int_fit_v(ipoint,1)
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!
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! if(dabs(int_fit_v(ipoint,1)) .gt. 1d-10) then
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! i_mask_grid1 += 1
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! n_mask_grid(i_mask_grid1, 1) = ipoint
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! r_mask_grid(i_mask_grid1,1,1) = final_grid_points_transp(ipoint,1)
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! r_mask_grid(i_mask_grid1,2,1) = final_grid_points_transp(ipoint,2)
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! r_mask_grid(i_mask_grid1,3,1) = final_grid_points_transp(ipoint,3)
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! endif
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!
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! ! ---
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!
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! int2_u_grad1u_x_j1b2(j,i,ipoint,2) += coef_fit * int_fit_v(ipoint,2)
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!
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! if(dabs(int_fit_v(ipoint,2)) .gt. 1d-10) then
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! i_mask_grid2 += 1
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! n_mask_grid(i_mask_grid2, 2) = ipoint
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! r_mask_grid(i_mask_grid2,1,2) = final_grid_points_transp(ipoint,1)
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! r_mask_grid(i_mask_grid2,2,2) = final_grid_points_transp(ipoint,2)
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! r_mask_grid(i_mask_grid2,3,2) = final_grid_points_transp(ipoint,3)
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! endif
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!
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! ! ---
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!
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! int2_u_grad1u_x_j1b2(j,i,ipoint,3) += coef_fit * int_fit_v(ipoint,3)
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!
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! if(dabs(int_fit_v(ipoint,3)) .gt. 1d-10) then
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! i_mask_grid3 += 1
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! n_mask_grid(i_mask_grid3, 3) = ipoint
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! r_mask_grid(i_mask_grid3,1,3) = final_grid_points_transp(ipoint,1)
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! r_mask_grid(i_mask_grid3,2,3) = final_grid_points_transp(ipoint,2)
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! r_mask_grid(i_mask_grid3,3,3) = final_grid_points_transp(ipoint,3)
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! endif
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!
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! ! ---
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!
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! enddo
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!
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! if((i_mask_grid1+i_mask_grid2+i_mask_grid3) .eq. 0) cycle
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!
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! i_mask_grid(1) = i_mask_grid1
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! i_mask_grid(2) = i_mask_grid2
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! i_mask_grid(3) = i_mask_grid3
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!
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! ! ---
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!
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! do i_1s = 2, List_all_comb_b3_size
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!
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! coef = List_all_comb_b3_coef (i_1s) * coef_fit
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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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!
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! alpha_1s = beta + expo_fit
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! alpha_1s_inv = 1.d0 / alpha_1s
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! expo_coef_1s = beta * expo_fit * alpha_1s_inv
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!
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! do ipoint = 1, i_mask_grid1
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!
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! x = r_mask_grid(ipoint,1,1)
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! y = r_mask_grid(ipoint,2,1)
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! z = r_mask_grid(ipoint,3,1)
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!
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! centr_1s(ipoint,1,1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * x)
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! centr_1s(ipoint,2,1) = alpha_1s_inv * (beta * B_center(2) + expo_fit * y)
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! centr_1s(ipoint,3,1) = alpha_1s_inv * (beta * B_center(3) + expo_fit * z)
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!
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! dist(ipoint,1) = (B_center(1) - x) * (B_center(1) - x) + (B_center(2) - y) * (B_center(2) - y) + (B_center(3) - z) * (B_center(3) - z)
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! enddo
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!
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! do ipoint = 1, i_mask_grid2
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!
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! x = r_mask_grid(ipoint,1,2)
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! y = r_mask_grid(ipoint,2,2)
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! z = r_mask_grid(ipoint,3,2)
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!
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! centr_1s(ipoint,1,2) = alpha_1s_inv * (beta * B_center(1) + expo_fit * x)
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! centr_1s(ipoint,2,2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * y)
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! centr_1s(ipoint,3,2) = alpha_1s_inv * (beta * B_center(3) + expo_fit * z)
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!
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! dist(ipoint,2) = (B_center(1) - x) * (B_center(1) - x) + (B_center(2) - y) * (B_center(2) - y) + (B_center(3) - z) * (B_center(3) - z)
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! enddo
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!
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! do ipoint = 1, i_mask_grid3
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!
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! x = r_mask_grid(ipoint,1,3)
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! y = r_mask_grid(ipoint,2,3)
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! z = r_mask_grid(ipoint,3,3)
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!
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! centr_1s(ipoint,1,3) = alpha_1s_inv * (beta * B_center(1) + expo_fit * x)
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! centr_1s(ipoint,2,3) = alpha_1s_inv * (beta * B_center(2) + expo_fit * y)
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! centr_1s(ipoint,3,3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * z)
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!
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! dist(ipoint,3) = (B_center(1) - x) * (B_center(1) - x) + (B_center(2) - y) * (B_center(2) - y) + (B_center(3) - z) * (B_center(3) - z)
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! enddo
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!
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! call NAI_pol_x_mult_erf_ao_with1s_v(i, j, alpha_1s, centr_1s, n_points_final_grid, 1.d+9, r_mask_grid, n_points_final_grid, int_fit_v, n_points_final_grid, i_mask_grid)
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!
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! do ipoint = 1, i_mask_grid1
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|
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,1),1) += coef * dexp(-expo_coef_1s * dist(ipoint,1)) * int_fit_v(ipoint,1)
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! enddo
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|
!
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! do ipoint = 1, i_mask_grid2
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|
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,2),2) += coef * dexp(-expo_coef_1s * dist(ipoint,2)) * int_fit_v(ipoint,2)
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! enddo
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|
!
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|
! do ipoint = 1, i_mask_grid3
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|
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,3),3) += coef * dexp(-expo_coef_1s * dist(ipoint,3)) * int_fit_v(ipoint,3)
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|
! enddo
|
|
!
|
|
! enddo
|
|
!
|
|
! ! ---
|
|
!
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! !$OMP END DO
|
|
!
|
|
! deallocate(dist)
|
|
! deallocate(centr_1s)
|
|
! deallocate(n_mask_grid)
|
|
! deallocate(r_mask_grid)
|
|
! deallocate(int_fit_v)
|
|
!
|
|
! !$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(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
|
|
! int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
|
|
! int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
!
|
|
! call wall_time(wall1)
|
|
! print*, ' wall time for int2_u_grad1u_x_j1b2 =', wall1 - wall0
|
|
!
|
|
!END_PROVIDER
|
|
!
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