QuantumPackage/src/becke_numerical_grid/grid_becke_vector.irp.f

BEGIN_PROVIDER [integer, n_points_final_grid]

  BEGIN_DOC
  ! Number of points which are non zero
  END_DOC

  implicit none
  integer :: i, j, k, l

  n_points_final_grid = 0
  do j = 1, nucl_num
    do i = 1, n_points_radial_grid -1
      do k = 1, n_points_integration_angular
        if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
          cycle
        endif
        n_points_final_grid += 1
      enddo
    enddo
  enddo

  print*,' n_points_final_grid = ', n_points_final_grid
  print*,' n max point         = ', n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
  call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid)

END_PROVIDER

! ---

 BEGIN_PROVIDER [double precision, final_grid_points,      (3,n_points_final_grid)]
&BEGIN_PROVIDER [double precision, final_weight_at_r_vector, (n_points_final_grid)]
&BEGIN_PROVIDER [integer,          index_final_points,     (3,n_points_final_grid)]
&BEGIN_PROVIDER [integer, index_final_points_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num)]

  BEGIN_DOC
  !  final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
  !
  ! final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
  !
  ! index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
  !
  ! index_final_points_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 final_grid_points ...'

  i_count = 0
  do j = 1, nucl_num
    do i = 1, n_points_radial_grid -1
      do k = 1, n_points_integration_angular
        if(dabs(final_weight_at_r(k,i,j)) < thresh_grid) then
          cycle
        endif
        i_count += 1
        final_grid_points(1,i_count) = grid_points_per_atom(1,k,i,j)
        final_grid_points(2,i_count) = grid_points_per_atom(2,k,i,j)
        final_grid_points(3,i_count) = grid_points_per_atom(3,k,i,j)
        final_weight_at_r_vector(i_count) = final_weight_at_r(k,i,j)
        index_final_points(1,i_count) = k
        index_final_points(2,i_count) = i
        index_final_points(3,i_count) = j
        index_final_points_reverse(k,i,j) = i_count
      enddo
    enddo
  enddo

  FREE grid_points_per_atom
  FREE final_weight_at_r

  call wall_time(wall1)
  print *, ' wall time for final_grid_points,', wall1 - wall0
  call print_memory_usage()

END_PROVIDER

! ---

BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)]

  BEGIN_DOC
  ! Transposed final_grid_points
  END_DOC

  implicit none
  integer :: i,j

  do j = 1, 3
    do i = 1, n_points_final_grid
      final_grid_points_transp(i,j) = final_grid_points(j,i)
    enddo
  enddo

END_PROVIDER

! ---