9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-06 16:15:57 +02:00
qp2/plugins/local/ao_many_one_e_ints/list_grid.irp.f

60 lines
2.1 KiB
Fortran

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