grid_settings.h File Reference

#include <array>
#include <string>

Include dependency graph for grid_settings.h:

This graph shows which files directly or indirectly include this file:

Classes
struct	occ::numint::GridSettings
	Extended settings for Becke grid generation. More...

Namespaces
namespace	occ
namespace	occ::numint

Enumerations
enum class	occ::numint::PruningScheme { occ::numint::None , occ::numint::NWChem , occ::numint::NumGrid }
	Enumeration of available angular pruning schemes. More...
enum class	occ::numint::GridQuality { occ::numint::Coarse , occ::numint::Standard , occ::numint::Fine , occ::numint::VeryFine }
	Standard grid quality levels (similar to Q-Chem's SG system) More...
enum class	occ::numint::COSXGridLevel { occ::numint::Grid1 , occ::numint::Grid2 , occ::numint::Grid3 }
	COSX/SGX grid levels matching ORCA's GRIDX scheme. More...

Functions
GridSettings	occ::numint::get_grid_settings (GridQuality quality)
	Get grid settings for a specific quality level.
std::string	occ::numint::grid_quality_to_string (GridQuality quality)
	Convert GridQuality enum to string.
GridQuality	occ::numint::grid_quality_from_string (const std::string &str)
	Convert string to GridQuality enum.
std::string	occ::numint::cosx_grid_level_to_string (COSXGridLevel level)
	Convert COSXGridLevel enum to string.
double	occ::numint::cosx_grid_int_acc (COSXGridLevel level)
	Get IntAcc value for a COSX grid level.
size_t	occ::numint::calculate_radial_points_orca (double int_acc, size_t atomic_number, double b=5.0)
	Calculate number of radial points using ORCA's formula.
void	occ::numint::print_cosx_grid_summary (const GridSettings &settings, COSXGridLevel level, size_t num_points, size_t num_batches, size_t num_atoms)
	Print ORCA-style grid generation summary.