BGSDObjectiveFunction Class Reference

Inheritance diagram for BGSDObjectiveFunction:

Public Member Functions
	BGSDObjectiveFunction (Matter &matterRef, double reactantEnergyPassed, double bgsdAlphaPassed, const Parameters &parametersPassed)
	~BGSDObjectiveFunction ()=default
double	getEnergy ()
VectorXd	getGradient (bool fdstep=false)
double	getGradientnorm ()
void	setPositions (const VectorXd &x)
VectorXd	getPositions ()
int	degreesOfFreedom ()
bool	isConverged ()
bool	isConvergedH ()
bool	isConvergedV ()
bool	isConvergedIP ()
double	getConvergence ()
double	getConvergenceH ()
double	getConvergenceV ()
VectorXd	difference (const VectorXd &a, const VectorXd &b)
Public Member Functions inherited from eonc::ObjectiveFunction
	ObjectiveFunction (const Parameters &paramsPassed)
virtual	~ObjectiveFunction ()

Private Attributes
Matter &	matter
double	reactantEnergy
double	bgsdAlpha

Additional Inherited Members
Protected Attributes inherited from eonc::ObjectiveFunction
const Parameters &	params

Detailed Description

Definition at line 26 of file BiasedGradientSquaredDescent.cpp.

Constructor & Destructor Documentation

BGSDObjectiveFunction()

BGSDObjectiveFunction::BGSDObjectiveFunction ( Matter & matterRef, double reactantEnergyPassed, double bgsdAlphaPassed, const Parameters & parametersPassed )

inline

Definition at line 30 of file BiasedGradientSquaredDescent.cpp.

      : ObjectiveFunction(parametersPassed),
        matter{matterRef} {
    bgsdAlpha = bgsdAlphaPassed;
    reactantEnergy = reactantEnergyPassed;
  }

~BGSDObjectiveFunction()

BGSDObjectiveFunction::~BGSDObjectiveFunction ( )

default

Member Function Documentation

degreesOfFreedom()

int BGSDObjectiveFunction::degreesOfFreedom ( )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 79 of file BiasedGradientSquaredDescent.cpp.

{ return 3 * matter.numberOfFreeAtoms(); }

difference()

VectorXd BGSDObjectiveFunction::difference ( const VectorXd & a, const VectorXd & b )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 94 of file BiasedGradientSquaredDescent.cpp.

                                                            {
    return matter.pbcV(a - b);
  }

getConvergence()

double BGSDObjectiveFunction::getConvergence ( )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 91 of file BiasedGradientSquaredDescent.cpp.

{ return getEnergy() && getGradient().norm(); }

getConvergenceH()

double BGSDObjectiveFunction::getConvergenceH ( )

inline

Definition at line 92 of file BiasedGradientSquaredDescent.cpp.

{ return getGradient().norm(); }

getConvergenceV()

double BGSDObjectiveFunction::getConvergenceV ( )

inline

Definition at line 93 of file BiasedGradientSquaredDescent.cpp.

{ return getEnergy(); }

getEnergy()

double BGSDObjectiveFunction::getEnergy ( )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 41 of file BiasedGradientSquaredDescent.cpp.

                     {
    VectorXd Vforce = matter.getForcesFreeV();
    double Henergy = 0.5 * Vforce.dot(Vforce) +
                     0.5 * bgsdAlpha *
                         (matter.getPotentialEnergy() -
                          (reactantEnergy + params.bgsd_options.beta)) *
                         (matter.getPotentialEnergy() -
                          (reactantEnergy + params.bgsd_options.beta));
    return Henergy;
  }

getGradient()

VectorXd BGSDObjectiveFunction::getGradient ( bool fdstep = false )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 52 of file BiasedGradientSquaredDescent.cpp.

                                          {
    VectorXd Vforce = matter.getForcesFreeV();
    double magVforce = Vforce.norm();
    VectorXd normVforce = Vforce / magVforce;
    VectorXd Vpositions = matter.getPositionsFreeV();
    matter.setPositionsFreeV(
        matter.getPositionsFreeV() -
        normVforce * params.bgsd_options.gradient_finite_difference);
    VectorXd Vforcenew = matter.getForcesFreeV();
    matter.setPositionsFreeV(Vpositions);
    VectorXd Hforce = magVforce * (Vforcenew - Vforce) /
                          params.bgsd_options.gradient_finite_difference +
                      bgsdAlpha *
                          (matter.getPotentialEnergy() -
                           (reactantEnergy + params.bgsd_options.beta)) *
                          Vforce;
    return -Hforce;
  }

getGradientnorm()

double BGSDObjectiveFunction::getGradientnorm ( )

inline

Definition at line 71 of file BiasedGradientSquaredDescent.cpp.

                           {
    VectorXd Hforce = getGradient();
    double Hnorm = Hforce.norm();
    return Hnorm;
  }

getPositions()

VectorXd BGSDObjectiveFunction::getPositions ( )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 78 of file BiasedGradientSquaredDescent.cpp.

{ return matter.getPositionsFreeV(); }

isConverged()

bool BGSDObjectiveFunction::isConverged ( )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 80 of file BiasedGradientSquaredDescent.cpp.

{ return isConvergedH() && isConvergedV(); }

isConvergedH()

bool BGSDObjectiveFunction::isConvergedH ( )

inline

Definition at line 81 of file BiasedGradientSquaredDescent.cpp.

                      {
    return getConvergenceH() < params.bgsd_options.h_force_convergence;
  }

isConvergedIP()

bool BGSDObjectiveFunction::isConvergedIP ( )

inline

Definition at line 87 of file BiasedGradientSquaredDescent.cpp.

                       {
    return getConvergenceH() < params.bgsd_options.grad2force_convergence;
  }

isConvergedV()

bool BGSDObjectiveFunction::isConvergedV ( )

inline

Definition at line 84 of file BiasedGradientSquaredDescent.cpp.

                      {
    return getConvergenceV() < params.bgsd_options.grad2energy_convergence;
  }

setPositions()

void BGSDObjectiveFunction::setPositions ( const VectorXd & x )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 77 of file BiasedGradientSquaredDescent.cpp.

{ matter.setPositionsFreeV(x); }

Member Data Documentation

bgsdAlpha

double BGSDObjectiveFunction::bgsdAlpha

private

Definition at line 100 of file BiasedGradientSquaredDescent.cpp.

matter

Matter& BGSDObjectiveFunction::matter

private

Definition at line 27 of file BiasedGradientSquaredDescent.cpp.

reactantEnergy

double BGSDObjectiveFunction::reactantEnergy

private

Definition at line 99 of file BiasedGradientSquaredDescent.cpp.

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

• /home/runner/work/eOn/eOn/client/BiasedGradientSquaredDescent.cpp