grid.h File Reference

#include <occ/core/linear_algebra.h>
#include <occ/io/grid_settings.h>
#include <occ/qm/shell.h>
#include <vector>

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Classes
struct	occ::dft::AtomGrid
struct	occ::dft::RadialGrid
class	occ::dft::MolecularGrid

Namespaces
namespace	occ
namespace	occ::dft
	functionality related to Kohn-Sham density functional theory

Functions
IVec	occ::dft::prune_nwchem_scheme (size_t nuclear_charge, size_t max_angular, size_t num_radial, const occ::Vec &radii)
IVec	occ::dft::prune_numgrid_scheme (size_t nuclear_charge, size_t max_angular, size_t min_angular, const occ::Vec &radii)
RadialGrid	occ::dft::generate_becke_radial_grid (size_t num_points, double rm=1.0)
RadialGrid	occ::dft::generate_mura_knowles_radial_grid (size_t num_points, size_t charge)
RadialGrid	occ::dft::generate_treutler_alrichs_radial_grid (size_t num_points)
RadialGrid	occ::dft::generate_gauss_chebyshev_radial_grid (size_t num_points)
RadialGrid	occ::dft::generate_lmg_radial_grid (double radial_precision, double alpha_max, const occ::Vec &alpha_min)
AtomGrid	occ::dft::generate_atom_grid (size_t atomic_number, size_t max_angular_points=302, size_t radial_points=50)