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occ::io::GridSettings Struct Reference

Extended settings for Becke grid generation. More...

#include <grid_settings.h>

Collaboration diagram for occ::io::GridSettings:
[legend]

Public Member Functions

bool operator== (const GridSettings &rhs) const =default
 
bool operator!= (const GridSettings &rhs) const =default
 

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

◆ 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:
=
@ NWChem
NWChem pruning scheme.

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

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