#include <EwaldTruncKolafaOptEta.h>

Inheritance diagram for nnp::EwaldTruncKolafaOptEta:

Collaboration diagram for nnp::EwaldTruncKolafaOptEta:

[legend]

Public Member Functions
void	calculateParameters (EwaldGlobalSettings const &settings, EwaldStructureData const &sData, EwaldParameters &params) override

bool	publishedNewCutoffs () override

virtual bool	isEstimateReliable (EwaldGlobalSettings const &, EwaldParameters const &) const override

Public Member Functions inherited from nnp::IEwaldTrunc
virtual void	calculateParameters (EwaldGlobalSettings const &settings, EwaldStructureData const &sData, EwaldParameters &params)=0

virtual bool	publishedNewCutoffs ()=0

virtual bool	isEstimateReliable (EwaldGlobalSettings const &settings, EwaldParameters const &params) const =0

virtual	~IEwaldTrunc ()=default

Private Member Functions
void	calculateEta ()

double	calculateRCut ()

double	calculateKCut ()

void	calculateS ()

void	calculateC (double const qMax)

Private Attributes
bool	newCutoffs = true

bool	newCutoffsWerePublished = false

double	C = 0.0

double	s = 1.0

double	eta = 1.0

double	prec = 1.e-6

double	volume = 0.0

double	fourPiEps = 1.0

std::size_t	numAtoms = 0

Detailed Description

Definition at line 13 of file EwaldTruncKolafaOptEta.h.

Member Function Documentation

◆ calculateParameters()

void nnp::EwaldTruncKolafaOptEta::calculateParameters	(	EwaldGlobalSettings const &	settings,
		EwaldStructureData const &	sData,
		EwaldParameters &	params
	)

overridevirtual

Implements nnp::IEwaldTrunc.

Definition at line 16 of file EwaldTruncKolafaOptEta.cpp.

    {
        size_t N = sData.getNumAtoms();
        double V = sData.getVolume();
        newCutoffs = (volume != V || numAtoms != N);
        if (!newCutoffs) return;
        newCutoffsWerePublished = false;
 
        volume = V;
        numAtoms = N;
        prec = settings.precision;
        fourPiEps = settings.fourPiEps;
 
        calculateC(settings.maxCharge);
        calculateEta();
 
        eta = std::max(eta,settings.maxQSigma);
        params.eta = eta;
        params.rCut = calculateRCut();
        params.kCut = calculateKCut();
    }

References calculateC(), calculateEta(), calculateKCut(), calculateRCut(), eta, nnp::EwaldParameters::eta, fourPiEps, nnp::EwaldGlobalSettings::fourPiEps, nnp::EwaldStructureData::getNumAtoms(), nnp::EwaldStructureData::getVolume(), nnp::EwaldParameters::kCut, nnp::EwaldGlobalSettings::maxCharge, nnp::EwaldGlobalSettings::maxQSigma, newCutoffs, newCutoffsWerePublished, numAtoms, prec, nnp::EwaldGlobalSettings::precision, nnp::EwaldParameters::rCut, and volume.

Here is the call graph for this function:

◆ publishedNewCutoffs()

bool nnp::EwaldTruncKolafaOptEta::publishedNewCutoffs ( )

overridevirtual

Implements nnp::IEwaldTrunc.

Definition at line 39 of file EwaldTruncKolafaOptEta.cpp.

    {
        bool answer = newCutoffsWerePublished;
        newCutoffsWerePublished = true;
        return answer;
    }

References newCutoffsWerePublished.

◆ isEstimateReliable()

virtual bool nnp::EwaldTruncKolafaOptEta::isEstimateReliable	(	EwaldGlobalSettings const &	,
		EwaldParameters const &
	)		const

inlineoverridevirtual

Implements nnp::IEwaldTrunc.

Definition at line 20 of file EwaldTruncKolafaOptEta.h.

22 { return true; };

◆ calculateEta()

void nnp::EwaldTruncKolafaOptEta::calculateEta ( )

private

Definition at line 46 of file EwaldTruncKolafaOptEta.cpp.

    {
        double constexpr acceptError = 1.e-10;
 
        // Initial approximation
        double eta0 = pow(1 / TrOverTk * pow(volume, 2.0)
                    / pow(2 * M_PI, 3.0), 1.0 / 6.0);
 
        // Selfconsistent calculation of eta
        eta = eta0;
        double oldEta;
        double relError = 1.0;
        s = 1.0;
        while (relError > acceptError)
        {
            calculateS();
            oldEta = eta;
            eta = eta0 * pow((1 + 1 / (2 * pow(s, 2))), 1.0 / 6.0);
            relError = abs(oldEta - eta) / eta;
        }
    }

References calculateS(), eta, s, nnp::TrOverTk, and volume.

Referenced by calculateParameters().

Here is the call graph for this function:

Here is the caller graph for this function:

◆ calculateRCut()

double nnp::EwaldTruncKolafaOptEta::calculateRCut ( )

private

Definition at line 67 of file EwaldTruncKolafaOptEta.cpp.

    {
        return sqrt(2)*eta*s;
    }

References eta, and s.

Referenced by calculateParameters().

Here is the caller graph for this function:

◆ calculateKCut()

double nnp::EwaldTruncKolafaOptEta::calculateKCut ( )

private

Definition at line 72 of file EwaldTruncKolafaOptEta.cpp.

    {
        return sqrt(2)*s / eta;
    }

References eta, and s.

Referenced by calculateParameters().

Here is the caller graph for this function:

◆ calculateS()

void nnp::EwaldTruncKolafaOptEta::calculateS ( )

private

Definition at line 77 of file EwaldTruncKolafaOptEta.cpp.

    {
        double constexpr acceptError = 1.e-10;
        double relXError = 1.0;
        double relYError = 1.0;
        double y = prec / C * sqrt(eta/2);
 
        if (s <= 0.0) s = 0.5;
 
        double step;
        while (relXError > acceptError || relYError > acceptError)
        {
            step = 2*s / (4*pow(s,2.0) + 1)
                   * (1 - sqrt(s) / exp(-pow(s,2.0)) * y);
 
            // If s would become negative, try smaller start value.
            if (s <= -step)
            {
                s /= 2;
                step = 1.0;
                continue;
            }
            s += step;
            relYError = abs((exp(-pow(s,2.0)) / sqrt(s) - y) / y);
            relXError = abs(step/s);
        }
    }

References C, eta, prec, and s.

Referenced by calculateEta().

Here is the caller graph for this function:

◆ calculateC()

void nnp::EwaldTruncKolafaOptEta::calculateC ( double const qMax )

private

Definition at line 105 of file EwaldTruncKolafaOptEta.cpp.

    {
        C = pow(2, 3.0/4) * pow(qMax,2.0) * sqrt(numAtoms/volume) / fourPiEps;
    }

References C, fourPiEps, numAtoms, and volume.

Referenced by calculateParameters().

Here is the caller graph for this function:

Member Data Documentation

◆ newCutoffs

bool nnp::EwaldTruncKolafaOptEta::newCutoffs = true

private

Definition at line 24 of file EwaldTruncKolafaOptEta.h.

Referenced by calculateParameters().

◆ newCutoffsWerePublished

bool nnp::EwaldTruncKolafaOptEta::newCutoffsWerePublished = false

private

Definition at line 25 of file EwaldTruncKolafaOptEta.h.

Referenced by calculateParameters(), and publishedNewCutoffs().

◆ C

double nnp::EwaldTruncKolafaOptEta::C = 0.0

private

Definition at line 26 of file EwaldTruncKolafaOptEta.h.

Referenced by calculateC(), and calculateS().

◆ s

double nnp::EwaldTruncKolafaOptEta::s = 1.0

private

Definition at line 27 of file EwaldTruncKolafaOptEta.h.

Referenced by calculateEta(), calculateKCut(), calculateRCut(), and calculateS().

◆ eta

double nnp::EwaldTruncKolafaOptEta::eta = 1.0

private

Definition at line 28 of file EwaldTruncKolafaOptEta.h.

Referenced by calculateEta(), calculateKCut(), calculateParameters(), calculateRCut(), and calculateS().

◆ prec

double nnp::EwaldTruncKolafaOptEta::prec = 1.e-6

private

Definition at line 29 of file EwaldTruncKolafaOptEta.h.

Referenced by calculateParameters(), and calculateS().

◆ volume

double nnp::EwaldTruncKolafaOptEta::volume = 0.0

private

Definition at line 30 of file EwaldTruncKolafaOptEta.h.

Referenced by calculateC(), calculateEta(), and calculateParameters().

◆ fourPiEps

double nnp::EwaldTruncKolafaOptEta::fourPiEps = 1.0

private

Definition at line 31 of file EwaldTruncKolafaOptEta.h.

Referenced by calculateC(), and calculateParameters().

◆ numAtoms

std::size_t nnp::EwaldTruncKolafaOptEta::numAtoms = 0

private

Definition at line 32 of file EwaldTruncKolafaOptEta.h.

Referenced by calculateC(), and calculateParameters().

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

/home/runner/work/n2p2/n2p2/src/libnnp/EwaldTruncKolafaOptEta.h
/home/runner/work/n2p2/n2p2/src/libnnp/EwaldTruncKolafaOptEta.cpp

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Member Function Documentation

◆ calculateParameters()

◆ publishedNewCutoffs()

◆ isEstimateReliable()

◆ calculateEta()

◆ calculateRCut()

◆ calculateKCut()

◆ calculateS()

◆ calculateC()

Member Data Documentation

◆ newCutoffs

◆ newCutoffsWerePublished

◆ C

◆ s

◆ eta

◆ prec

◆ volume

◆ fourPiEps

◆ numAtoms