eonc::ZBLRepulsiveIDPPObjective Class Reference

#include <IDPPObjectiveFunction.hpp>

Inheritance diagram for eonc::ZBLRepulsiveIDPPObjective:

Public Member Functions
	ZBLRepulsiveIDPPObjective (std::shared_ptr< ObjectiveFunction > idpp, std::shared_ptr< Potential > zbl, std::vector< Matter > &p, const Parameters &params, double weight=1.0)
double	getEnergy () override
VectorXd	getGradient (bool fdstep=false) override
void	setPositions (const VectorXd &x) override
VectorXd	getPositions () override
int	degreesOfFreedom () override
bool	isConverged () override
double	getConvergence () override
VectorXd	difference (const VectorXd &a, const VectorXd &b) override
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

Public Attributes
std::shared_ptr< ObjectiveFunction >	idpp_obj
std::shared_ptr< Potential >	zbl_pot
std::vector< Matter > &	path
double	zbl_weight

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

Detailed Description

Definition at line 138 of file IDPPObjectiveFunction.hpp.

Constructor & Destructor Documentation

ZBLRepulsiveIDPPObjective()

eonc::ZBLRepulsiveIDPPObjective::ZBLRepulsiveIDPPObjective ( std::shared_ptr< ObjectiveFunction > idpp, std::shared_ptr< Potential > zbl, std::vector< Matter > & p, const Parameters & params, double weight = 1.0 )

inline

Definition at line 145 of file IDPPObjectiveFunction.hpp.

      : ObjectiveFunction(params), idpp_obj(idpp), zbl_pot(zbl), path(p),
        zbl_weight(weight) {}

Member Function Documentation

degreesOfFreedom()

int eonc::ZBLRepulsiveIDPPObjective::degreesOfFreedom ( )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 193 of file IDPPObjectiveFunction.hpp.

{ return idpp_obj->degreesOfFreedom(); }

difference()

VectorXd eonc::ZBLRepulsiveIDPPObjective::difference ( const VectorXd & a, const VectorXd & b )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 197 of file IDPPObjectiveFunction.hpp.

                                                                     {
    return idpp_obj->difference(a, b);
  }

getConvergence()

double eonc::ZBLRepulsiveIDPPObjective::getConvergence ( )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 195 of file IDPPObjectiveFunction.hpp.

{ return idpp_obj->getConvergence(); }

getEnergy()

double eonc::ZBLRepulsiveIDPPObjective::getEnergy ( )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 152 of file IDPPObjectiveFunction.hpp.

                              {
    // IDPP "Energy" (Residual) + ZBL Energy
    return idpp_obj->getEnergy();
  }

getGradient()

VectorXd eonc::ZBLRepulsiveIDPPObjective::getGradient ( bool fdstep = false )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 157 of file IDPPObjectiveFunction.hpp.

                                                   {
    // 1. Get IDPP Gradient (forces atoms towards interpolated distances)
    VectorXd grad = idpp_obj->getGradient(fdstep);
 
    // 2. Calculate ZBL Forces for every image
    int n_images = path.size();
    int atoms_per_image = path[0].numberOfAtoms();
 
    const int nfree = static_cast<int>(path[0].numberOfFreeAtoms());
    const int seg = 3 * nfree;
    for (int i = 1; i < n_images - 1; ++i) {
      AtomMatrix forces = MatrixXd::Zero(atoms_per_image, 3);
      double energy = 0;
 
      zbl_pot->force(atoms_per_image, path[i].getPositions().data(),
                     path[i].getAtomicNrs().data(), forces.data(), &energy,
                     nullptr, path[i].getCell().data());
 
      VectorXd zbl_free(seg);
      long k = 0;
      for (int a = 0; a < atoms_per_image; ++a) {
        if (!path[i].getFixed(a)) {
          zbl_free[k++] = forces(a, 0);
          zbl_free[k++] = forces(a, 1);
          zbl_free[k++] = forces(a, 2);
        }
      }
      grad.segment((i - 1) * seg, seg) -= (zbl_free * zbl_weight);
    }
 
    return grad;
  }

getPositions()

VectorXd eonc::ZBLRepulsiveIDPPObjective::getPositions ( )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 192 of file IDPPObjectiveFunction.hpp.

{ return idpp_obj->getPositions(); }

isConverged()

bool eonc::ZBLRepulsiveIDPPObjective::isConverged ( )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 194 of file IDPPObjectiveFunction.hpp.

{ return idpp_obj->isConverged(); }

setPositions()

void eonc::ZBLRepulsiveIDPPObjective::setPositions ( const VectorXd & x )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 191 of file IDPPObjectiveFunction.hpp.

{ idpp_obj->setPositions(x); }

Member Data Documentation

idpp_obj

std::shared_ptr<ObjectiveFunction> eonc::ZBLRepulsiveIDPPObjective::idpp_obj

Definition at line 140 of file IDPPObjectiveFunction.hpp.

path

std::vector<Matter>& eonc::ZBLRepulsiveIDPPObjective::path

Definition at line 142 of file IDPPObjectiveFunction.hpp.

zbl_pot

std::shared_ptr<Potential> eonc::ZBLRepulsiveIDPPObjective::zbl_pot

Definition at line 141 of file IDPPObjectiveFunction.hpp.

zbl_weight

double eonc::ZBLRepulsiveIDPPObjective::zbl_weight

Definition at line 143 of file IDPPObjectiveFunction.hpp.

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

• /home/runner/work/eOn/eOn/include/eon/IDPPObjectiveFunction.hpp