occ::io::GridSettings Struct Reference

Extended settings for Becke grid generation. More...

#include <grid_settings.h>

Collaboration diagram for occ::io::GridSettings:

Public Member Functions
bool	operator== (const GridSettings &rhs) const =default
bool	operator!= (const GridSettings &rhs) const =default

Static Public Member Functions
static GridSettings	from_grid_quality (GridQuality quality)
	Create GridSettings from GridQuality enum.

Public Attributes
size_t	max_angular_points = 302
	Maximum number of angular points.
size_t	min_angular_points = 110
	Minimum number of angular points.
size_t	radial_points = 50
	Number of radial points (for some methods)
double	radial_precision
	Precision for radial grid (for LMG method)
bool	reduced_first_row_element_grid
	Whether to use reduced grid for H and He.
bool	treutler_alrichs_adjustment = true
PruningScheme	pruning_scheme
	Pruning scheme to use.

Detailed Description

Extended settings for Becke grid generation.

Member Function Documentation

from_grid_quality()

static GridSettings occ::io::GridSettings::from_grid_quality ( GridQuality  quality )

static

Create GridSettings from GridQuality enum.

Parameters

quality

Grid quality level

Returns

GridSettings configured for the specified quality

operator!=()

bool occ::io::GridSettings::operator!= ( const GridSettings &  rhs ) const

inlinedefault

operator==()

bool occ::io::GridSettings::operator== ( const GridSettings &  rhs ) const

inlinedefault

Member Data Documentation

max_angular_points

size_t occ::io::GridSettings::max_angular_points = 302

Maximum number of angular points.

min_angular_points

size_t occ::io::GridSettings::min_angular_points = 110

Minimum number of angular points.

pruning_scheme

PruningScheme occ::io::GridSettings::pruning_scheme

Initial value:

=
      PruningScheme::NWChem

Pruning scheme to use.

radial_points

size_t occ::io::GridSettings::radial_points = 50

Number of radial points (for some methods)

radial_precision

double occ::io::GridSettings::radial_precision

Initial value:

=
      1e-12

Precision for radial grid (for LMG method)

reduced_first_row_element_grid

bool occ::io::GridSettings::reduced_first_row_element_grid

Initial value:

=
      true

Whether to use reduced grid for H and He.

treutler_alrichs_adjustment

bool occ::io::GridSettings::treutler_alrichs_adjustment = true

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/io/grid_settings.h