2019-01-25 11:39:31 +01:00
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [integer, n_points_final_grid]
|
2019-05-28 18:49:21 +02:00
|
|
|
implicit none
|
2019-01-25 11:39:31 +01:00
|
|
|
BEGIN_DOC
|
|
|
|
|
! Number of points which are non zero
|
|
|
|
|
END_DOC
|
|
|
|
|
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
|
2019-05-28 18:49:21 +02:00
|
|
|
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
|
2019-05-20 08:54:39 +02:00
|
|
|
cycle
|
|
|
|
|
endif
|
2019-01-25 11:39:31 +01:00
|
|
|
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)
|
2020-04-15 17:00:15 +02:00
|
|
|
call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid)
|
2019-01-25 11:39:31 +01:00
|
|
|
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) ]
|
|
|
|
|
implicit none
|
|
|
|
|
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
|
|
|
|
|
integer :: i,j,k,l,i_count
|
|
|
|
|
double precision :: r(3)
|
|
|
|
|
i_count = 0
|
|
|
|
|
do j = 1, nucl_num
|
|
|
|
|
do i = 1, n_points_radial_grid -1
|
|
|
|
|
do k = 1, n_points_integration_angular
|
2019-05-20 08:54:39 +02:00
|
|
|
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
|
|
|
|
|
cycle
|
|
|
|
|
endif
|
2019-01-25 11:39:31 +01:00
|
|
|
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
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
