Dft::GridParams Struct Reference

A structure describing the grid settings. More...

#include <grid_params.h>

List of all members.

Public Types
enum	RadialScheme { GC2, LMG, TURBO }
enum	GridType { TYPE_STANDARD, TYPE_HICU }
Public Member Functions
	GridParams (ergo_real r_=1e-9, int a1=6, int a2=30, ergo_real bs=5.0, bool cubic=false, ergo_real hicume=1e-7, ergo_real hicubs=1.5, ergo_real hicusbsd=0, int hicuerrpervol=0, int hicudodoublecheck=1, int hicuctr=0, int hicuuec=0, int hicuueco=0, int hicudovarcheck=0)
Public Attributes
ergo_real	boxSize
	All the dimensions of the smallest box must be below this threshold.
ergo_real	radint
int	angmin
int	angmax
RadialScheme	radialGridScheme
GridType	gridType
bool	cubicBoxes
	whether cubic grid boxes should be enforced.
HiCuGridParams	hicuParams

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Detailed Description

A structure describing the grid settings.

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Member Enumeration Documentation

enum Dft::GridParams::GridType

Enumerator:

TYPE_STANDARD
TYPE_HICU

enum Dft::GridParams::RadialScheme

Enumerator:

GC2
LMG
TURBO

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Constructor & Destructor Documentation

Dft::GridParams::GridParams	(	ergo_real	r_ = 1e-9,
		int	a1 = 6,
		int	a2 = 30,
		ergo_real	bs = 5.0,
		bool	cubic = false,
		ergo_real	hicume = 1e-7,
		ergo_real	hicubs = 1.5,
		ergo_real	hicusbsd = 0,
		int	hicuerrpervol = 0,
		int	hicudodoublecheck = 1,
		int	hicuctr = 0,
		int	hicuuec = 0,
		int	hicuueco = 0,
		int	hicudovarcheck = 0
	)			[inline, explicit]

References Dft::HiCuGridParams::box_size, Dft::HiCuGridParams::compare_to_refined, Dft::HiCuGridParams::do_double_checking, Dft::HiCuGridParams::do_variation_checking, hicuParams, Dft::HiCuGridParams::maxError, Dft::HiCuGridParams::start_box_size_debug, Dft::HiCuGridParams::use_energy_criterion, Dft::HiCuGridParams::use_energy_criterion_only, and Dft::HiCuGridParams::use_error_per_volume.

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Member Data Documentation

int Dft::GridParams::angmax

Referenced by grid_stream_generate().

int Dft::GridParams::angmin

Referenced by grid_stream_generate().

ergo_real Dft::GridParams::boxSize

All the dimensions of the smallest box must be below this threshold.

The time goes quickly up as a function of box size. Tweak it with an uttermost caution.

bool Dft::GridParams::cubicBoxes

whether cubic grid boxes should be enforced.

Not needed apart from testing.

GridType Dft::GridParams::gridType

Referenced by calculation_shared(), es_run(), grid_open_full(), and XCEvaluator::XCEvaluator().

HiCuGridParams Dft::GridParams::hicuParams

Referenced by Vxc_worker::ComputeMatrix(), grid_open_cartesian(), GridParams(), and XCEvaluator::XCEvaluator().

RadialScheme Dft::GridParams::radialGridScheme

Referenced by es_run(), grid_stream_generate(), grid_stream_new(), grid_test_scaling(), and test_small().

ergo_real Dft::GridParams::radint

Referenced by grid_stream_generate().

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

• source/dft/grid_params.h