ZBLRepulsiveIDPPObjective Class Reference

#include <IDPPObjectiveFunction.hpp>

Inheritance diagram for 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 ()

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 145 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 152 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 199 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 203 of file IDPPObjectiveFunction.hpp.

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

getConvergence()

double eonc::ZBLRepulsiveIDPPObjective::getConvergence ( )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 201 of file IDPPObjectiveFunction.hpp.

{ return idpp_obj->getConvergence(); }

getEnergy()

double eonc::ZBLRepulsiveIDPPObjective::getEnergy ( )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 162 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 167 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();
 
    // ZBL calculation loop
    for (int i = 1; i < n_images - 1; ++i) { // Skip endpoints
      AtomMatrix forces = MatrixXd::Zero(atoms_per_image, 3);
      double energy = 0;
 
      // Calculate ZBL forces for this image
      zbl_pot->force(atoms_per_image, path[i].getPositions().data(),
                     path[i].getAtomicNrs().data(), forces.data(), &energy,
                     nullptr, path[i].getCell().data());
 
      int segment_start = (i - 1) * 3 * atoms_per_image;
      VectorXd zbl_grad_vec = VectorXd::Map(forces.data(), 3 * atoms_per_image);
 
      // Add repulsive push (negate force to get gradient)
      grad.segment(segment_start, 3 * atoms_per_image) -=
          (zbl_grad_vec * zbl_weight);
    }
 
    return grad;
  }

getPositions()

VectorXd eonc::ZBLRepulsiveIDPPObjective::getPositions ( )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 198 of file IDPPObjectiveFunction.hpp.

{ return idpp_obj->getPositions(); }

isConverged()

bool eonc::ZBLRepulsiveIDPPObjective::isConverged ( )

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 200 of file IDPPObjectiveFunction.hpp.

{ return idpp_obj->isConverged(); }

setPositions()

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

inlineoverridevirtual

Implements eonc::ObjectiveFunction.

Definition at line 197 of file IDPPObjectiveFunction.hpp.

{ idpp_obj->setPositions(x); }

Member Data Documentation

idpp_obj

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

Definition at line 147 of file IDPPObjectiveFunction.hpp.

path

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

Definition at line 149 of file IDPPObjectiveFunction.hpp.

zbl_pot

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

Definition at line 148 of file IDPPObjectiveFunction.hpp.

zbl_weight

double eonc::ZBLRepulsiveIDPPObjective::zbl_weight

Definition at line 150 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