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qp2/src/becke_numerical_grid/grid_becke_vector.irp.f
2019-01-25 11:39:31 +01:00

59 lines
2.2 KiB
Fortran

BEGIN_PROVIDER [integer, n_points_final_grid]
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
if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)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)
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
if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)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
END_PROVIDER