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