60 lines
2.1 KiB
Fortran
60 lines
2.1 KiB
Fortran
BEGIN_PROVIDER [ integer, n_pts_grid_ao_prod, (ao_num, ao_num)]
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&BEGIN_PROVIDER [ integer, max_n_pts_grid_ao_prod]
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implicit none
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integer :: i,j,ipoint
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double precision :: overlap, r(3),thr, overlap_abs_gauss_r12_ao,overlap_gauss_r12_ao
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double precision :: sigma,dist,center_ij(3),fact_gauss, alpha, center(3)
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n_pts_grid_ao_prod = 0
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thr = 1.d-11
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print*,' expo_good_j_mu_1gauss = ',expo_good_j_mu_1gauss
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, r, overlap, fact_gauss, alpha, center,dist,sigma,center_ij) &
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!$OMP SHARED (n_points_final_grid, ao_num, thr, ao_overlap_abs_grid,n_pts_grid_ao_prod,expo_good_j_mu_1gauss,&
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!$OMP final_grid_points,ao_prod_center,ao_prod_sigma,ao_nucl)
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!$OMP DO
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do i = 1, ao_num
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! do i = 3,3
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do j = 1, ao_num
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! do i = 22,22
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! do j = 9,9
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center_ij(1:3) = ao_prod_center(1:3,j,i)
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sigma = ao_prod_sigma(j,i)
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sigma *= sigma
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sigma = 0.5d0 /sigma
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! if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
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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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dist = (center_ij(1) - r(1))*(center_ij(1) - r(1))
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dist += (center_ij(2) - r(2))*(center_ij(2) - r(2))
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dist += (center_ij(3) - r(3))*(center_ij(3) - r(3))
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dist = dsqrt(dist)
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call gaussian_product(sigma, center_ij, expo_good_j_mu_1gauss, r, fact_gauss, alpha, center)
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! print*,''
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! print*,j,i,ao_overlap_abs_grid(j,i),ao_overlap_abs(j,i)
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! print*,r
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! print*,dist,sigma
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! print*,fact_gauss
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if( fact_gauss*ao_overlap_abs_grid(j,i).lt.1.d-11)cycle
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if(ao_nucl(i) == ao_nucl(j))then
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overlap = overlap_abs_gauss_r12_ao(r, expo_good_j_mu_1gauss, i, j)
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else
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overlap = overlap_gauss_r12_ao(r, expo_good_j_mu_1gauss, i, j)
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endif
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! print*,overlap
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if(dabs(overlap).lt.thr)cycle
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n_pts_grid_ao_prod(j,i) += 1
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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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integer :: list(ao_num)
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do i = 1, ao_num
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list(i) = maxval(n_pts_grid_ao_prod(:,i))
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enddo
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max_n_pts_grid_ao_prod = maxval(list)
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END_PROVIDER
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