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quack/src/eDFT/allocate_grid.f90

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subroutine allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent, &
radial_precision,nAng,nGrid)
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! Allocate quadrature grid with numgrid (Radovan Bast)
use numgrid
use, intrinsic :: iso_c_binding, only: c_ptr
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)
integer,intent(in) :: max_ang_mom(nNuc)
double precision,intent(in) :: min_exponent(nNuc,maxL+1)
double precision,intent(in) :: max_exponent(nNuc)
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double precision :: radial_precision
integer,intent(in) :: nAng
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! Local variables
integer :: iNuc
integer :: min_num_angular_points
integer :: max_num_angular_points
type(c_ptr) :: context
! Output variables
integer,intent(out) :: nGrid
! Set useful variables
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min_num_angular_points = nAng
max_num_angular_points = nAng
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! Get total number of grid points
nGrid = 0
do iNuc=1,nNuc
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context = numgrid_new_atom_grid(radial_precision,min_num_angular_points,max_num_angular_points, &
int(ZNuc(iNuc)),max_exponent(iNuc),max_ang_mom(iNuc), &
min_exponent(iNuc,1:max_ang_mom(iNuc)+1))
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nGrid = nGrid + numgrid_get_num_grid_points(context)
call numgrid_free_atom_grid(context)
end do
end subroutine allocate_grid