Extended settings for Becke grid generation.
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#include <grid_settings.h>
Extended settings for Becke grid generation.
◆ operator!=()
bool occ::io::GridSettings::operator!= |
( |
const GridSettings & |
rhs | ) |
const |
|
inlinedefault |
◆ operator==()
bool occ::io::GridSettings::operator== |
( |
const GridSettings & |
rhs | ) |
const |
|
inlinedefault |
◆ 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
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:
Precision for radial grid (for LMG method)
◆ reduced_first_row_element_grid
bool occ::io::GridSettings::reduced_first_row_element_grid |
Initial value:
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: