A screening functions for use with electrostatics. More...

#include <ScreeningFunction.h>

Collaboration diagram for nnp::ScreeningFunction:

Public Member Functions
	ScreeningFunction ()
	Constructor, initializes to #CoreFunction::Type::POLY2. More...

void	setCoreFunction (CoreFunction::Type const type)
	Set functional form of transition region. More...

void	setCoreFunction (std::string const type)
	Set functional form of transition region. More...

void	setInnerOuter (double inner, double outer)
	Set inner and outer limit of transition region. More...

CoreFunction::Type	getCoreFunctionType () const
	Getter for #type. More...

double	getInner () const
	Getter for inner. More...

double	getOuter () const
	Getter for outer. More...

void	changeLengthUnits (double const conv)
	Change length units of screening function. More...

double	f (double r) const
	Screening function \(f_\text{screen}\). More...

double	df (double r) const
	Derivative of screening function \(\frac{d f_\text{screen}}{d r}\). More...

void	fdf (double r, double &fr, double &dfr) const
	Calculate screening function and derivative at once. More...

std::vector< std::string >	info () const
	Get string with information of screening function. More...

Private Attributes
double	inner
	Inner radius where transition region starts. More...

double	outer
	Outer radius where transition region ends. More...

double	scale
	Inverse width. More...

CoreFunction	core
	Core function to be used in the transition region. More...

Detailed Description

A screening functions for use with electrostatics.

Definition at line 26 of file ScreeningFunction.h.

Constructor & Destructor Documentation

◆ ScreeningFunction()

ScreeningFunction::ScreeningFunction ( )

Constructor, initializes to #CoreFunction::Type::POLY2.

Definition at line 24 of file ScreeningFunction.cpp.

                                     : inner(0.0),
                                         outer(0.0),
                                         scale(0.0)
{
    core.setType(CoreFunction::Type::POLY2);
}

References core, nnp::CoreFunction::POLY2, and nnp::CoreFunction::setType().

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Member Function Documentation

◆ setCoreFunction() [1/2]

void nnp::ScreeningFunction::setCoreFunction ( CoreFunction::Type const type )

inline

Set functional form of transition region.

Parameters

[in] type Type of core function to use.

Definition at line 113 of file ScreeningFunction.h.

{
    core.setType(type);
 
    return;
}

References core, and nnp::CoreFunction::setType().

Referenced by nnp::Mode::setupElectrostatics().

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◆ setCoreFunction() [2/2]

void nnp::ScreeningFunction::setCoreFunction ( std::string const type )

inline

Set functional form of transition region.

Parameters

[in] typeString Type (string version) of core function to use.

Definition at line 120 of file ScreeningFunction.h.

{
    core.setType(typeString);
 
    return;
}

References core, and nnp::CoreFunction::setType().

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◆ setInnerOuter()

void ScreeningFunction::setInnerOuter	(	double	inner,
		double	outer
	)

Set inner and outer limit of transition region.

Parameters

[in]	inner	Inner radius where transition region begins.
[in]	outer	Outer radius where transition region ends.

Definition at line 31 of file ScreeningFunction.cpp.

{
    if (inner >= outer)
    {
        throw invalid_argument("ERROR: Inner radius of transition region >= "
                               "outer radius.\n");
    }
 
    this->inner  = inner;
    this->outer  = outer;
    this->scale  = 1.0 / (outer - inner);
 
    return;
}

References inner, outer, and scale.

Referenced by nnp::Mode::setupElectrostatics().

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◆ getCoreFunctionType()

CoreFunction::Type nnp::ScreeningFunction::getCoreFunctionType ( ) const

inline

Getter for #type.

Returns: Type used.

Definition at line 127 of file ScreeningFunction.h.

{
    return core.getType();
}

References core, and nnp::CoreFunction::getType().

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◆ getInner()

double nnp::ScreeningFunction::getInner ( ) const

inline

Getter for inner.

Returns: Inner radius where transition region starts.

Definition at line 132 of file ScreeningFunction.h.

132{ return inner; }

References inner.

◆ getOuter()

double nnp::ScreeningFunction::getOuter ( ) const

inline

Getter for outer.

Returns: Outer radius where transition region ends.

Definition at line 133 of file ScreeningFunction.h.

133{ return outer; }

References outer.

Referenced by nnp::Structure::calculateElectrostaticEnergyDerivatives(), nnp::Training::calculateNeighborLists(), nnp::Structure::calculateScreeningEnergy(), nnp::Mode::evaluateNNP(), nnp::InterfaceLammps::finalizeNeighborList(), nnp::InterfaceLammps::getMaxCutoffRadiusOverall(), and nnp::Mode::setupCutoffMatrix().

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◆ changeLengthUnits()

void ScreeningFunction::changeLengthUnits ( double const conv )

Change length units of screening function.

Parameters

conv	Multiplicative conversion factor.

Definition at line 46 of file ScreeningFunction.cpp.

{
    inner *= conv;
    outer *= conv;
    scale /= conv;
}

References inner, outer, and scale.

Referenced by nnp::Mode::setupElectrostatics().

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◆ f()

double nnp::ScreeningFunction::f ( double r ) const

inline

Screening function \(f_\text{screen}\).

Parameters

[in] r Radius argument.

Returns: Function value.

Definition at line 135 of file ScreeningFunction.h.

{
    if      (r >= outer) return 1.0;
    else if (r <= inner) return 0.0;
    else return 1.0 - core.f((r - inner) * scale);
}

References core, nnp::CoreFunction::f(), inner, outer, and scale.

Referenced by nnp::Structure::calculateElectrostaticEnergyDerivatives(), and nnp::Structure::calculateScreeningEnergy().

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◆ df()

double nnp::ScreeningFunction::df ( double r ) const

inline

Derivative of screening function \(\frac{d f_\text{screen}}{d r}\).

Parameters

[in] r Radius argument.

Returns: Value of function derivative.

Definition at line 142 of file ScreeningFunction.h.

{
    if (r >= outer || r <= inner) return 0.0;
    else return -scale * core.df((r - inner) * scale);
}

References core, nnp::CoreFunction::df(), inner, outer, and scale.

Referenced by nnp::Structure::calculateElectrostaticEnergyDerivatives().

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◆ fdf()

void nnp::ScreeningFunction::fdf	(	double	r,
		double &	fr,
		double &	dfr
	)		const

inline

Calculate screening function and derivative at once.

Parameters

[in]	r	Radius argument.
[out]	fr	Screening function value.
[out]	dfr	Value of screening function derivative.

Definition at line 148 of file ScreeningFunction.h.

{
    if (r >= outer)
    {
        fr = 1.0;
        dfr = 0.0;
    }
    else if (r <= inner)
    {
        fr = 0.0;
        dfr = 0.0;
    }
    else
    {
        core.fdf((r - inner) * scale, fr, dfr);
        fr = 1.0 - fr;
        dfr = -scale * dfr;
    }
 
    return;
}

References core, nnp::CoreFunction::fdf(), inner, outer, and scale.

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◆ info()

vector< string > ScreeningFunction::info ( ) const

Get string with information of screening function.

Returns: Information string.

Definition at line 52 of file ScreeningFunction.cpp.

{
    vector<string> v;
 
    v.push_back("Screening function information:\n");
    v.push_back(strpr("Inner radius : %16.8E\n", inner));
    v.push_back(strpr("Outer radius : %16.8E\n", outer));
    v.push_back("Transition region functional form:\n");
    v.push_back("x     := (r - inner) / (outer - inner)\n");
    v.push_back("fs(x) := 1 - f(x)\n");
    vector<string> ci = core.info();
    v.insert(v.end(), ci.begin(), ci.end());
 
    return v;
}

References core, nnp::CoreFunction::info(), inner, outer, and nnp::strpr().

Referenced by nnp::Mode::setupElectrostatics().

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Member Data Documentation

◆ inner

double nnp::ScreeningFunction::inner

private

Inner radius where transition region starts.

Definition at line 99 of file ScreeningFunction.h.

Referenced by changeLengthUnits(), df(), f(), fdf(), getInner(), info(), and setInnerOuter().

◆ outer

double nnp::ScreeningFunction::outer

private

Outer radius where transition region ends.

Definition at line 101 of file ScreeningFunction.h.

Referenced by changeLengthUnits(), df(), f(), fdf(), getOuter(), info(), and setInnerOuter().

◆ scale

double nnp::ScreeningFunction::scale

private

Inverse width.

Definition at line 103 of file ScreeningFunction.h.

Referenced by changeLengthUnits(), df(), f(), fdf(), and setInnerOuter().

◆ core

CoreFunction nnp::ScreeningFunction::core

private

Core function to be used in the transition region.

Definition at line 105 of file ScreeningFunction.h.

Referenced by df(), f(), fdf(), getCoreFunctionType(), info(), ScreeningFunction(), and setCoreFunction().

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

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

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ ScreeningFunction()

Member Function Documentation

◆ setCoreFunction() [1/2]

◆ setCoreFunction() [2/2]

◆ setInnerOuter()

◆ getCoreFunctionType()

◆ getInner()

◆ getOuter()

◆ changeLengthUnits()

◆ f()

◆ df()

◆ fdf()

◆ info()

Member Data Documentation

◆ inner

◆ outer

◆ scale

◆ core