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added extra becke grid

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This commit is contained in:
Emmanuel Giner 2021-05-19 16:12:41 +02:00
parent 06e97356d3
commit 95d470ea52
2 changed files with 61 additions and 1 deletions
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2
src/becke_numerical_grid/EZFIO.cfg
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@ -38,7 +38,7 @@ default: 1202
type: integer
doc: Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
interface: ezfio,provider,ocaml
default: 2
default: 0
[thresh_extra_grid]
type: double precision

60
src/becke_numerical_grid/extra_grid_vector.irp.f Normal file
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@ -0,0 +1,60 @@
BEGIN_PROVIDER [integer, n_points_extra_final_grid]
implicit none
BEGIN_DOC
! Number of points_extra which are non zero
END_DOC
integer :: i,j,k,l
n_points_extra_final_grid = 0
do j = 1, nucl_num
do i = 1, n_points_extra_radial_grid -1
do k = 1, n_points_extra_integration_angular
if(dabs(final_weight_at_r_extra(k,i,j)) < thresh_extra_grid)then
cycle
endif
n_points_extra_final_grid += 1
enddo
enddo
enddo
print*,'n_points_extra_final_grid = ',n_points_extra_final_grid
print*,'n max point = ',n_points_extra_integration_angular*(n_points_extra_radial_grid*nucl_num - 1)
! call ezfio_set_becke_numerical_grid_n_points_extra_final_grid(n_points_extra_final_grid)
END_PROVIDER
BEGIN_PROVIDER [double precision, final_grid_points_extra, (3,n_points_extra_final_grid)]
&BEGIN_PROVIDER [double precision, final_weight_at_r_vector_extra, (n_points_extra_final_grid) ]
&BEGIN_PROVIDER [integer, index_final_points_extra, (3,n_points_extra_final_grid) ]
&BEGIN_PROVIDER [integer, index_final_points_extra_reverse, (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num) ]
implicit none
BEGIN_DOC
! final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
!
! final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
!
! index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
!
! index_final_points_extra_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_extra_radial_grid -1
do k = 1, n_points_extra_integration_angular
if(dabs(final_weight_at_r_extra(k,i,j)) < thresh_extra_grid)then
cycle
endif
i_count += 1
final_grid_points_extra(1,i_count) = grid_points_extra_per_atom(1,k,i,j)
final_grid_points_extra(2,i_count) = grid_points_extra_per_atom(2,k,i,j)
final_grid_points_extra(3,i_count) = grid_points_extra_per_atom(3,k,i,j)
final_weight_at_r_vector_extra(i_count) = final_weight_at_r_extra(k,i,j)
index_final_points_extra(1,i_count) = k
index_final_points_extra(2,i_count) = i
index_final_points_extra(3,i_count) = j
index_final_points_extra_reverse(k,i,j) = i_count
enddo
enddo
enddo
END_PROVIDER