dftefe::atoms::AtomTCIASpline Class Reference

#include <AtomTCIASpline.h>

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Public Member Functions
	AtomTCIASpline (const std::string &fieldName, const TCIADataParams &params, const std::vector< std::string > atomSymbols, const std::vector< std::string > tciTypes={"S"}, const size_type maxPairs=1000)
	~AtomTCIASpline ()=default
	Destructor. More...
utils::Spline *	getSpline (const std::string &atomCombination, const std::string tciType)
double	maxRadialGrid ()
double	smearedChargeRadius ()
double	smearedChargeRadiusZZCorr ()
std::string	getVLocInfo (std::string atomSymbol, std::string paramName)

Private Member Functions
bool	loadAtomCombination (const std::string &atomCombination, std::vector< std::vector< double > > &values)
void	evictIfNeeded ()
void	touch (const std::string &key)

Private Attributes
std::unordered_map< std::string, int >	d_tciTypeToIndex
std::unordered_map< std::string, std::vector< std::unique_ptr< utils::Spline > > >	d_cache
const TCIADataParams	d_tciaparams
std::vector< double >	d_dgrid
size_type	d_maxSize
std::string	d_fieldName
const std::vector< std::string >	d_tciTypes
double	d_rcSmear
double	d_rcSmearZZCorr
std::unordered_map< std::string, std::unordered_map< std::string, std::string > >	d_vLocParams
std::list< std::string >	d_lruList
std::unordered_map< std::string, std::list< std::string >::iterator >	d_keyToIter

Constructor & Destructor Documentation

AtomTCIASpline()

dftefe::atoms::AtomTCIASpline::AtomTCIASpline	(	const std::string &	fieldName,
		const TCIADataParams &	params,
		const std::vector< std::string >	atomSymbols,
		const std::vector< std::string >	tciTypes = {"S"},
		const size_type	maxPairs = 1000
	)

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~AtomTCIASpline()

dftefe::atoms::AtomTCIASpline::~AtomTCIASpline ( )

default

Destructor.

Member Function Documentation

evictIfNeeded()

void dftefe::atoms::AtomTCIASpline::evictIfNeeded ( )

private

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getSpline()

utils::Spline * dftefe::atoms::AtomTCIASpline::getSpline	(	const std::string &	atomCombination,
		const std::string	tciType
	)

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getVLocInfo()

std::string dftefe::atoms::AtomTCIASpline::getVLocInfo	(	std::string	atomSymbol,
		std::string	paramName
	)

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loadAtomCombination()

bool dftefe::atoms::AtomTCIASpline::loadAtomCombination ( const std::string &  atomCombination, std::vector< std::vector< double > > &  values  )

private

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maxRadialGrid()

double dftefe::atoms::AtomTCIASpline::maxRadialGrid

(

)

smearedChargeRadius()

double dftefe::atoms::AtomTCIASpline::smearedChargeRadius

(

)

smearedChargeRadiusZZCorr()

double dftefe::atoms::AtomTCIASpline::smearedChargeRadiusZZCorr

(

)

touch()

void dftefe::atoms::AtomTCIASpline::touch ( const std::string &  key )

private

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Member Data Documentation

d_cache

std::unordered_map<std::string, std::vector<std::unique_ptr<utils::Spline> > > dftefe::atoms::AtomTCIASpline::d_cache

private

d_dgrid

std::vector<double> dftefe::atoms::AtomTCIASpline::d_dgrid

private

d_fieldName

std::string dftefe::atoms::AtomTCIASpline::d_fieldName

private

d_keyToIter

std::unordered_map<std::string, std::list<std::string>::iterator> dftefe::atoms::AtomTCIASpline::d_keyToIter

private

d_lruList

std::list<std::string> dftefe::atoms::AtomTCIASpline::d_lruList

private

d_maxSize

size_type dftefe::atoms::AtomTCIASpline::d_maxSize

private

d_rcSmear

double dftefe::atoms::AtomTCIASpline::d_rcSmear

private

d_rcSmearZZCorr

double dftefe::atoms::AtomTCIASpline::d_rcSmearZZCorr

private

d_tciaparams

const TCIADataParams dftefe::atoms::AtomTCIASpline::d_tciaparams

private

d_tciTypes

const std::vector<std::string> dftefe::atoms::AtomTCIASpline::d_tciTypes

private

d_tciTypeToIndex

std::unordered_map<std::string, int> dftefe::atoms::AtomTCIASpline::d_tciTypeToIndex

private

d_vLocParams

std::unordered_map<std::string, std::unordered_map<std::string, std::string> > dftefe::atoms::AtomTCIASpline::d_vLocParams

private

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

• src/atoms/AtomTCIASpline.h
• src/atoms/AtomTCIASpline.cpp