! --- BEGIN_PROVIDER [integer, n_points_extra_final_grid] BEGIN_DOC ! Number of points_extra which are non zero END_DOC implicit none integer :: i, j, k, l n_points_extra_final_grid = 0 do j = 1, nucl_num do i = 1, n_points_extra_radial_grid -1 do k = 1, n_points_extra_integration_angular if(dabs(final_weight_at_r_extra(k,i,j)) < thresh_extra_grid) then cycle endif n_points_extra_final_grid += 1 enddo enddo enddo print*, ' n_points_extra_final_grid = ', n_points_extra_final_grid print*, ' n max point = ', n_points_extra_integration_angular*(n_points_extra_radial_grid*nucl_num - 1) call ezfio_set_becke_numerical_grid_n_points_extra_final_grid(n_points_extra_final_grid) END_PROVIDER ! --- BEGIN_PROVIDER [double precision, final_grid_points_extra, (3,n_points_extra_final_grid)] &BEGIN_PROVIDER [double precision, final_weight_at_r_vector_extra, (n_points_extra_final_grid)] &BEGIN_PROVIDER [integer, index_final_points_extra, (3,n_points_extra_final_grid)] &BEGIN_PROVIDER [integer, index_final_points_extra_reverse, (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)] BEGIN_DOC ! final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point ! ! final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions ! ! index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point ! ! index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices END_DOC implicit none integer :: i, j, k, l, i_count double precision :: r(3) double precision :: wall0, wall1 call wall_time(wall0) print *, ' Providing extra_final_grid_points ...' i_count = 0 do j = 1, nucl_num do i = 1, n_points_extra_radial_grid -1 do k = 1, n_points_extra_integration_angular if(dabs(final_weight_at_r_extra(k,i,j)) < thresh_extra_grid)then cycle endif i_count += 1 final_grid_points_extra(1,i_count) = grid_points_extra_per_atom(1,k,i,j) final_grid_points_extra(2,i_count) = grid_points_extra_per_atom(2,k,i,j) final_grid_points_extra(3,i_count) = grid_points_extra_per_atom(3,k,i,j) final_weight_at_r_vector_extra(i_count) = final_weight_at_r_extra(k,i,j) index_final_points_extra(1,i_count) = k index_final_points_extra(2,i_count) = i index_final_points_extra(3,i_count) = j index_final_points_extra_reverse(k,i,j) = i_count ! if(final_weight_at_r_vector_extra(i_count) .lt. 0.d0) then ! print *, ' !!! WARNING !!!' ! print *, ' negative weight !!!!' ! print *, i_count, final_weight_at_r_vector_extra(i_count) ! if(dabs(final_weight_at_r_vector_extra(i_count)) .lt. 1d-10) then ! final_weight_at_r_vector_extra(i_count) = 0.d0 ! else ! stop ! endif ! endif enddo enddo enddo call wall_time(wall1) print *, ' wall time for extra_final_grid_points,', wall1 - wall0 call print_memory_usage() END_PROVIDER