#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::io::GridSettings
	Extended settings for Becke grid generation. More...

Namespaces
namespace	occ

namespace	occ::io
	file input and output module including reading wavefunction files

Enumerations
enum class	occ::io::PruningScheme { occ::io::None , occ::io::NWChem , occ::io::NumGrid }
	Enumeration of available angular pruning schemes. More...

enum class	occ::io::GridQuality { occ::io::Coarse , occ::io::Standard , occ::io::Fine , occ::io::VeryFine }
	Standard grid quality levels (similar to Q-Chem's SG system) More...

enum class	occ::io::COSXGridLevel { occ::io::Grid1 , occ::io::Grid2 , occ::io::Grid3 }
	COSX/SGX grid levels matching ORCA's GRIDX scheme. More...

Functions
GridSettings	occ::io::get_grid_settings (GridQuality quality)
	Get grid settings for a specific quality level.

std::string	occ::io::grid_quality_to_string (GridQuality quality)
	Convert GridQuality enum to string.

GridQuality	occ::io::grid_quality_from_string (const std::string &str)
	Convert string to GridQuality enum.

std::string	occ::io::cosx_grid_level_to_string (COSXGridLevel level)
	Convert COSXGridLevel enum to string.

double	occ::io::cosx_grid_int_acc (COSXGridLevel level)
	Get IntAcc value for a COSX grid level.

size_t	occ::io::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::io::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.

Classes

Namespaces