votca: votca::xtp::EulerMaclaurinGrid Class Reference

votca 2024-dev

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#include <radial_euler_maclaurin_rule.h>

Collaboration diagram for votca::xtp::EulerMaclaurinGrid:

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Classes
struct	min_exp

Public Member Functions
	EulerMaclaurinGrid ()

std::map< std::string, GridContainers::radial_grid >	CalculateAtomicRadialGrids (const AOBasis &aobasis, const QMMolecule &atoms, const std::string &type)

std::vector< double >	CalculatePruningIntervals (const std::string &element)

Private Member Functions
Index	getGridParameters (const std::string &element, const std::string &type)

double	DetermineCutoff (double alpha, Index l, double eps)

double	CalcResidual (double alpha, Index l, double cutoff)

double	RadialIntegral (double alpha, Index l, double cutoff)

void	CalculateRadialCutoffs (const AOBasis &aobasis, const QMMolecule &atoms, const std::string &gridtype)

void	RefineElementRangeMap (const AOBasis &aobasis, const QMMolecule &atoms, double eps)

void	FillElementRangeMap (const AOBasis &aobasis, const QMMolecule &atoms, double eps)

GridContainers::radial_grid	CalculateRadialGridforAtom (const std::string &type, const std::pair< std::string, min_exp > &element)

void	FillGrids ()

void	FillBraggSlaterRadii ()

void	FillPruningSet ()

void	FillAccuracy ()

void	FillMediumGrid ()

void	FillFineGrid ()

void	FillXfineGrid ()

void	FillCoarseGrid ()

void	FillXcoarseGrid ()

Private Attributes
std::map< std::string, min_exp >	element_ranges_

std::map< std::string, Index >	pruning_set_

std::map< std::string, double >	BraggSlaterRadii_

std::map< std::string, Index >	MediumGrid

std::map< std::string, Index >	CoarseGrid

std::map< std::string, Index >	XcoarseGrid

std::map< std::string, Index >	FineGrid

std::map< std::string, Index >	XfineGrid

std::map< std::string, double >	Accuracy

Detailed Description

Definition at line 35 of file radial_euler_maclaurin_rule.h.

Constructor & Destructor Documentation

◆ EulerMaclaurinGrid()

votca::xtp::EulerMaclaurinGrid::EulerMaclaurinGrid ( )

inline

Definition at line 37 of file radial_euler_maclaurin_rule.h.

Member Function Documentation

◆ CalcResidual()

double votca::xtp::EulerMaclaurinGrid::CalcResidual	(	double	alpha,
		Index	l,
		double	cutoff
	)

private

Definition at line 232 of file radial_euler_maclaurin_rule.cc.

◆ CalculateAtomicRadialGrids()

std::map< std::string, GridContainers::radial_grid > votca::xtp::EulerMaclaurinGrid::CalculateAtomicRadialGrids	(	const AOBasis &	aobasis,
		const QMMolecule &	atoms,
		const std::string &	type
	)

Definition at line 171 of file radial_euler_maclaurin_rule.cc.

◆ CalculatePruningIntervals()

std::vector< double > votca::xtp::EulerMaclaurinGrid::CalculatePruningIntervals ( const std::string & element )

Definition at line 32 of file radial_euler_maclaurin_rule.cc.

◆ CalculateRadialCutoffs()

void votca::xtp::EulerMaclaurinGrid::CalculateRadialCutoffs	(	const AOBasis &	aobasis,
		const QMMolecule &	atoms,
		const std::string &	gridtype
	)

private

Definition at line 160 of file radial_euler_maclaurin_rule.cc.

◆ CalculateRadialGridforAtom()

GridContainers::radial_grid votca::xtp::EulerMaclaurinGrid::CalculateRadialGridforAtom	(	const std::string &	type,
		const std::pair< std::string, min_exp > &	element
	)

private

Definition at line 183 of file radial_euler_maclaurin_rule.cc.

◆ DetermineCutoff()

double votca::xtp::EulerMaclaurinGrid::DetermineCutoff	(	double	alpha,
		Index	l,
		double	eps
	)

private

Definition at line 205 of file radial_euler_maclaurin_rule.cc.

◆ FillAccuracy()

void votca::xtp::EulerMaclaurinGrid::FillAccuracy ( )

inlineprivate

Definition at line 227 of file radial_euler_maclaurin_rule.h.

◆ FillBraggSlaterRadii()

void votca::xtp::EulerMaclaurinGrid::FillBraggSlaterRadii ( )

inlineprivate

Definition at line 91 of file radial_euler_maclaurin_rule.h.

◆ FillCoarseGrid()

void votca::xtp::EulerMaclaurinGrid::FillCoarseGrid ( )

inlineprivate

Definition at line 394 of file radial_euler_maclaurin_rule.h.

◆ FillElementRangeMap()

void votca::xtp::EulerMaclaurinGrid::FillElementRangeMap	(	const AOBasis &	aobasis,
		const QMMolecule &	atoms,
		double	eps
	)

private

Definition at line 63 of file radial_euler_maclaurin_rule.cc.

◆ FillFineGrid()

void votca::xtp::EulerMaclaurinGrid::FillFineGrid ( )

inlineprivate

Definition at line 288 of file radial_euler_maclaurin_rule.h.

◆ FillGrids()

void votca::xtp::EulerMaclaurinGrid::FillGrids ( )

inlineprivate

Definition at line 80 of file radial_euler_maclaurin_rule.h.

◆ FillMediumGrid()

void votca::xtp::EulerMaclaurinGrid::FillMediumGrid ( )

inlineprivate

Definition at line 235 of file radial_euler_maclaurin_rule.h.

◆ FillPruningSet()

void votca::xtp::EulerMaclaurinGrid::FillPruningSet ( )

inlineprivate

Definition at line 173 of file radial_euler_maclaurin_rule.h.

◆ FillXcoarseGrid()

void votca::xtp::EulerMaclaurinGrid::FillXcoarseGrid ( )

inlineprivate

Definition at line 447 of file radial_euler_maclaurin_rule.h.

◆ FillXfineGrid()

void votca::xtp::EulerMaclaurinGrid::FillXfineGrid ( )

inlineprivate

Definition at line 341 of file radial_euler_maclaurin_rule.h.

◆ getGridParameters()

Index votca::xtp::EulerMaclaurinGrid::getGridParameters	(	const std::string &	element,
		const std::string &	type
	)

private

Definition at line 264 of file radial_euler_maclaurin_rule.cc.

◆ RadialIntegral()

double votca::xtp::EulerMaclaurinGrid::RadialIntegral	(	double	alpha,
		Index	l,
		double	cutoff
	)

private

Definition at line 237 of file radial_euler_maclaurin_rule.cc.

◆ RefineElementRangeMap()

void votca::xtp::EulerMaclaurinGrid::RefineElementRangeMap	(	const AOBasis &	aobasis,
		const QMMolecule &	atoms,
		double	eps
	)

private

Definition at line 100 of file radial_euler_maclaurin_rule.cc.

Member Data Documentation

◆ Accuracy

std::map<std::string, double> votca::xtp::EulerMaclaurinGrid::Accuracy

private

Definition at line 78 of file radial_euler_maclaurin_rule.h.

◆ BraggSlaterRadii_

std::map<std::string, double> votca::xtp::EulerMaclaurinGrid::BraggSlaterRadii_

private

Definition at line 54 of file radial_euler_maclaurin_rule.h.

◆ CoarseGrid

std::map<std::string, Index> votca::xtp::EulerMaclaurinGrid::CoarseGrid

private

Definition at line 74 of file radial_euler_maclaurin_rule.h.

◆ element_ranges_

std::map<std::string, min_exp> votca::xtp::EulerMaclaurinGrid::element_ranges_

private

Definition at line 51 of file radial_euler_maclaurin_rule.h.

◆ FineGrid

std::map<std::string, Index> votca::xtp::EulerMaclaurinGrid::FineGrid

private

Definition at line 76 of file radial_euler_maclaurin_rule.h.

◆ MediumGrid

std::map<std::string, Index> votca::xtp::EulerMaclaurinGrid::MediumGrid

private

Definition at line 73 of file radial_euler_maclaurin_rule.h.

◆ pruning_set_

std::map<std::string, Index> votca::xtp::EulerMaclaurinGrid::pruning_set_

private

Definition at line 52 of file radial_euler_maclaurin_rule.h.

◆ XcoarseGrid

std::map<std::string, Index> votca::xtp::EulerMaclaurinGrid::XcoarseGrid

private

Definition at line 75 of file radial_euler_maclaurin_rule.h.

◆ XfineGrid

std::map<std::string, Index> votca::xtp::EulerMaclaurinGrid::XfineGrid

private

Definition at line 77 of file radial_euler_maclaurin_rule.h.

The documentation for this class was generated from the following files:

xtp/include/votca/xtp/radial_euler_maclaurin_rule.h
xtp/src/libxtp/grids/radial_euler_maclaurin_rule.cc