eonc::BGSDObjectiveFunction Class Reference

Inheritance diagram for eonc::BGSDObjectiveFunction:

Public Member Functions
	BGSDObjectiveFunction (Matter &matterRef, double reactantEnergyPassed, double bgsdAlphaPassed, const Parameters &parametersPassed)
	~BGSDObjectiveFunction ()=default
double	getEnergy ()
VectorXd	getGradient (bool=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 ()
virtual bool	supportsFiniteDifferenceCurvature () const
virtual std::optional< double >	knownCurvature () const
virtual void	minimumImage (Eigen::Ref< Eigen::Vector3d >) const
virtual VectorXd	getMasses () const
virtual bool	getPeriodic () const

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 25 of file BiasedGradientSquaredDescent.cpp.

Constructor & Destructor Documentation

BGSDObjectiveFunction()

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

inline

Definition at line 29 of file BiasedGradientSquaredDescent.cpp.

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

~BGSDObjectiveFunction()

eonc::BGSDObjectiveFunction::~BGSDObjectiveFunction ( )

default

Member Function Documentation

degreesOfFreedom()

int eonc::BGSDObjectiveFunction::degreesOfFreedom ( )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 79 of file BiasedGradientSquaredDescent.cpp.

{ return 3 * matter.numberOfFreeAtoms(); }

difference()

VectorXd eonc::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 eonc::BGSDObjectiveFunction::getConvergence ( )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 91 of file BiasedGradientSquaredDescent.cpp.

{ return getGradient().norm(); }

getConvergenceH()

double eonc::BGSDObjectiveFunction::getConvergenceH ( )

inline

Definition at line 92 of file BiasedGradientSquaredDescent.cpp.

{ return getGradient().norm(); }

getConvergenceV()

double eonc::BGSDObjectiveFunction::getConvergenceV ( )

inline

Definition at line 93 of file BiasedGradientSquaredDescent.cpp.

{ return getEnergy(); }

getEnergy()

double eonc::BGSDObjectiveFunction::getEnergy ( )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 40 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 eonc::BGSDObjectiveFunction::getGradient ( bool = false )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 51 of file BiasedGradientSquaredDescent.cpp.

                                     {
    VectorXd Vforce = matter.getForcesFreeV();
    const double magVforce = Vforce.norm();
    const double fd = params.bgsd_options().gradient_finite_difference;
    if (!(magVforce > 0.0) || !std::isfinite(magVforce) || !(fd > 0.0)) {
      return VectorXd::Zero(Vforce.size());
    }
    const VectorXd normVforce = Vforce / magVforce;
    const VectorXd Vpositions = matter.getPositionsFreeV();
    matter.setPositionsFreeV(Vpositions - normVforce * fd);
    VectorXd Vforcenew = matter.getForcesFreeV();
    matter.setPositionsFreeV(Vpositions);
    VectorXd Hforce = magVforce * (Vforcenew - Vforce) / fd +
                      bgsdAlpha *
                          (matter.getPotentialEnergy() -
                           (reactantEnergy + params.bgsd_options().beta)) *
                          Vforce;
    return -Hforce;
  }

getGradientnorm()

double eonc::BGSDObjectiveFunction::getGradientnorm ( )

inline

Definition at line 71 of file BiasedGradientSquaredDescent.cpp.

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

getPositions()

VectorXd eonc::BGSDObjectiveFunction::getPositions ( )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 78 of file BiasedGradientSquaredDescent.cpp.

{ return matter.getPositionsFreeV(); }

isConverged()

bool eonc::BGSDObjectiveFunction::isConverged ( )

inlinevirtual

Implements eonc::ObjectiveFunction.

Definition at line 80 of file BiasedGradientSquaredDescent.cpp.

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

isConvergedH()

bool eonc::BGSDObjectiveFunction::isConvergedH ( )

inline

Definition at line 81 of file BiasedGradientSquaredDescent.cpp.

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

isConvergedIP()

bool eonc::BGSDObjectiveFunction::isConvergedIP ( )

inline

Definition at line 87 of file BiasedGradientSquaredDescent.cpp.

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

isConvergedV()

bool eonc::BGSDObjectiveFunction::isConvergedV ( )

inline

Definition at line 84 of file BiasedGradientSquaredDescent.cpp.

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

setPositions()

void eonc::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 eonc::BGSDObjectiveFunction::bgsdAlpha

private

Definition at line 100 of file BiasedGradientSquaredDescent.cpp.

matter

Matter& eonc::BGSDObjectiveFunction::matter

private

Definition at line 26 of file BiasedGradientSquaredDescent.cpp.

reactantEnergy

double eonc::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