nnp::EwaldParameters Struct Reference

#include <IEwaldTrunc.h>

Collaboration diagram for nnp::EwaldParameters:

Public Member Functions
	EwaldParameters ()=default
	EwaldParameters (double oEta, double oRCut, double oKCut)
EwaldParameters	toPhysicalUnits (double const convLength) const
EwaldParameters	toNormalizedUnits (double const convLength) const

Public Attributes
double	eta = 0.0
	Width of the gaussian screening charges.
double	rCut = 0.0
	Cutoff in real space.
double	kCut = 0.0
	Cutoff in reciprocal space.

Detailed Description

Definition at line 37 of file IEwaldTrunc.h.

Constructor & Destructor Documentation

EwaldParameters() [1/2]

nnp::EwaldParameters::EwaldParameters ( )

default

Referenced by toNormalizedUnits(), and toPhysicalUnits().

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EwaldParameters() [2/2]

nnp::EwaldParameters::EwaldParameters ( double oEta, double oRCut, double oKCut )

inline

Definition at line 47 of file IEwaldTrunc.h.

                : eta{oEta}, rCut{oRCut}, kCut{oKCut}
        {}

References eta, kCut, and rCut.

Member Function Documentation

toPhysicalUnits()

EwaldParameters nnp::EwaldParameters::toPhysicalUnits ( double const convLength ) const

inline

Definition at line 51 of file IEwaldTrunc.h.

        {
            return EwaldParameters{eta / convLength,
                                   rCut / convLength,
                                   kCut * convLength};
        }

References eta, EwaldParameters(), kCut, and rCut.

Referenced by toNormalizedUnits().

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toNormalizedUnits()

EwaldParameters nnp::EwaldParameters::toNormalizedUnits ( double const convLength ) const

inline

Definition at line 57 of file IEwaldTrunc.h.

        {
            return toPhysicalUnits(1/convLength);
        }

References EwaldParameters(), and toPhysicalUnits().

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Member Data Documentation

eta

double nnp::EwaldParameters::eta = 0.0

Width of the gaussian screening charges.

Definition at line 40 of file IEwaldTrunc.h.

Referenced by nnp::Structure::calculateDAdrQ(), nnp::Structure::calculateElectrostaticEnergy(), nnp::EwaldTruncJackson::calculateParameters(), nnp::EwaldTruncKolafaFixR::calculateParameters(), nnp::EwaldTruncKolafaOptEta::calculateParameters(), EwaldParameters(), nnp::EwaldTruncKolafaFixR::isEstimateReliable(), nnp::EwaldSetup::logEwaldCutoffs(), nnp::KspaceGrid::setup(), and toPhysicalUnits().

rCut

double nnp::EwaldParameters::rCut = 0.0

Cutoff in real space.

Definition at line 42 of file IEwaldTrunc.h.

Referenced by nnp::Structure::calculateDAdrQ(), nnp::Structure::calculateElectrostaticEnergy(), nnp::Structure::calculateMaxCutoffRadiusOverall(), nnp::EwaldTruncJackson::calculateParameters(), nnp::EwaldTruncKolafaFixR::calculateParameters(), nnp::EwaldTruncKolafaOptEta::calculateParameters(), EwaldParameters(), nnp::EwaldSetup::logEwaldCutoffs(), and toPhysicalUnits().

kCut

double nnp::EwaldParameters::kCut = 0.0

Cutoff in reciprocal space.

Definition at line 44 of file IEwaldTrunc.h.

Referenced by nnp::EwaldTruncJackson::calculateParameters(), nnp::EwaldTruncKolafaFixR::calculateParameters(), nnp::EwaldTruncKolafaOptEta::calculateParameters(), EwaldParameters(), nnp::EwaldSetup::logEwaldCutoffs(), nnp::KspaceGrid::setup(), and toPhysicalUnits().

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

• /home/runner/work/n2p2/n2p2/src/libnnp/IEwaldTrunc.h