112 lines
3.1 KiB
Fortran
112 lines
3.1 KiB
Fortran
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BEGIN_PROVIDER [integer, n_points_final_grid]
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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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implicit none
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integer :: i, j, k, l
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n_points_final_grid = 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_points_final_grid += 1
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enddo
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enddo
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enddo
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print*,' n_points_final_grid = ', n_points_final_grid
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print*,' n max point = ', n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
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call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid)
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, final_grid_points, (3,n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, final_weight_at_r_vector, (n_points_final_grid)]
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&BEGIN_PROVIDER [integer, index_final_points, (3,n_points_final_grid)]
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&BEGIN_PROVIDER [integer, index_final_points_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num)]
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BEGIN_DOC
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! final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
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!
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! final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
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!
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! index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
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!
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! index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
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END_DOC
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implicit none
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integer :: i, j, k, l, i_count
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double precision :: r(3)
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double precision :: wall0, wall1
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call wall_time(wall0)
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print *, ' Providing final_grid_points ...'
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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 += 1
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final_grid_points(1,i_count) = grid_points_per_atom(1,k,i,j)
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final_grid_points(2,i_count) = grid_points_per_atom(2,k,i,j)
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final_grid_points(3,i_count) = grid_points_per_atom(3,k,i,j)
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final_weight_at_r_vector(i_count) = final_weight_at_r(k,i,j)
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index_final_points(1,i_count) = k
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index_final_points(2,i_count) = i
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index_final_points(3,i_count) = j
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index_final_points_reverse(k,i,j) = i_count
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if(final_weight_at_r_vector(i_count) .lt. 0.d0) then
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print *, ' !!! WARNING !!!'
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print *, ' negative weight !!!!'
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print *, i_count, final_weight_at_r_vector(i_count)
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stop
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endif
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enddo
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enddo
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enddo
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FREE grid_points_per_atom
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FREE final_weight_at_r
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call wall_time(wall1)
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print *, ' wall time for final_grid_points,', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)]
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BEGIN_DOC
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! Transposed final_grid_points
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END_DOC
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implicit none
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integer :: i,j
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do j = 1, 3
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do i = 1, n_points_final_grid
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final_grid_points_transp(i,j) = final_grid_points(j,i)
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enddo
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enddo
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END_PROVIDER
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! ---
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