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removed free from grid_becke_vector

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eginer 2025-01-15 10:45:44 +01:00
parent 46f11e9dab
commit ebce2854e9
2 changed files with 3 additions and 2 deletions
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1
src/becke_numerical_grid/example.irp.f
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@ -50,6 +50,7 @@ subroutine example_becke_numerical_grid
print*,'The second example uses the grid points as a collection of spherical grids centered on each atom' print*,'The second example uses the grid points as a collection of spherical grids centered on each atom'
print*,'This is mostly useful if one needs to split contributions between radial/angular/atomic of an integral' print*,'This is mostly useful if one needs to split contributions between radial/angular/atomic of an integral'
! you browse the nuclei ! you browse the nuclei
integral_2 = 0.d0
do i = 1, nucl_num do i = 1, nucl_num
! you browse the radial points attached to each nucleus ! you browse the radial points attached to each nucleus
do j = 1, n_points_radial_grid do j = 1, n_points_radial_grid

4
src/becke_numerical_grid/grid_becke_vector.irp.f
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@ -71,8 +71,8 @@ END_PROVIDER
enddo enddo
enddo enddo
FREE grid_points_per_atom ! FREE grid_points_per_atom
FREE final_weight_at_r ! FREE final_weight_at_r
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for final_grid_points,', wall1 - wall0 print *, ' wall time for final_grid_points,', wall1 - wall0