54 lines
1.9 KiB
Fortran
54 lines
1.9 KiB
Fortran
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BEGIN_PROVIDER [integer, n_pts_per_atom, (nucl_num)]
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&BEGIN_PROVIDER [integer, n_pts_max_per_atom]
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BEGIN_DOC
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! Number of points which are non zero
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END_DOC
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integer :: i,j,k,l
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n_pts_per_atom = 0
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do j = 1, nucl_num
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do i = 1, n_points_radial_grid -1
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do k = 1, n_points_integration_angular
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if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
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cycle
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endif
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n_pts_per_atom(j) += 1
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enddo
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enddo
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enddo
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n_pts_max_per_atom = maxval(n_pts_per_atom)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, final_grid_points_per_atom, (3,n_pts_max_per_atom,nucl_num)]
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&BEGIN_PROVIDER [double precision, final_weight_at_r_vector_per_atom, (n_pts_max_per_atom,nucl_num) ]
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&BEGIN_PROVIDER [integer, index_final_points_per_atom, (3,n_pts_max_per_atom,nucl_num) ]
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&BEGIN_PROVIDER [integer, index_final_points_per_atom_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num) ]
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implicit none
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integer :: i,j,k,l,i_count(nucl_num)
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double precision :: r(3)
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i_count = 0
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do j = 1, nucl_num
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do i = 1, n_points_radial_grid -1
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do k = 1, n_points_integration_angular
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if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
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cycle
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endif
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i_count(j) += 1
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final_grid_points_per_atom(1,i_count(j),j) = grid_points_per_atom(1,k,i,j)
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final_grid_points_per_atom(2,i_count(j),j) = grid_points_per_atom(2,k,i,j)
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final_grid_points_per_atom(3,i_count(j),j) = grid_points_per_atom(3,k,i,j)
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final_weight_at_r_vector_per_atom(i_count(j),j) = final_weight_at_r(k,i,j)
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index_final_points_per_atom(1,i_count(j),j) = k
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index_final_points_per_atom(2,i_count(j),j) = i
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index_final_points_per_atom(3,i_count(j),j) = j
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index_final_points_per_atom_reverse(k,i,j) = i_count(j)
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enddo
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enddo
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enddo
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END_PROVIDER
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