File Results.h

A file containing definitions of the results.

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

class PropertyNotPresentException : public exception

#include <Results.h>

Exception thrown if a property is requested and it is not stored.

Public Functions

const char *what() const

class Results

#include <Results.h>

Class for the properties obtained in a single-point calculation.

To obtain the properties:

• ”get” methods return references to the results (also allows simple copy)

• ”take” methods move the results (which will not be present in Results afterwards).

Implementation note:

• New voices can be added to the Result. Minimally a set, a get and a has method must be present.

• Use pImpl idiom to hide boost::optional dependency

Public Functions

Results()

~Results()

Results(Results &&rhs)

Results &operator=(Results &&rhs)

Results(const Results &rhs)

Results &operator=(const Results &rhs)

bool hasDescription() const

void setDescription(std::string description)

const std::string &getDescription() const

bool hasEnergy() const

void setEnergy(double e)

double getEnergy() const

bool hasGradients() const

void setGradients(GradientCollection gradients)

const GradientCollection &getGradients() const

GradientCollection takeGradients()

bool hasHessian() const

void setHessian(HessianMatrix hessian)

const HessianMatrix &getHessian() const

HessianMatrix takeHessian()

bool hasDipole() const

void setDipole(Dipole dipole)

const Dipole &getDipole() const

bool hasDipoleGradient() const

void setDipoleGradient(DipoleGradient dipoleGradient)

const DipoleGradient &getDipoleGradient() const

DipoleGradient takeDipoleGradient()

bool hasAODipoleMatrix() const

void setAODipoleMatrix(DipoleMatrix dipole)

const DipoleMatrix &getAODipoleMatrix() const

DipoleMatrix takeAODipoleMatrix()

bool hasMODipoleMatrix() const

void setMODipoleMatrix(DipoleMatrix dipole)

const DipoleMatrix &getMODipoleMatrix() const

DipoleMatrix takeMODipoleMatrix()

bool hasOneElectronMatrix() const

void setOneElectronMatrix(Eigen::MatrixXd oneElectronMatrix)

const Eigen::MatrixXd &getOneElectronMatrix() const

Eigen::MatrixXd takeOneElectronMatrix()

bool hasTwoElectronMatrix() const

void setTwoElectronMatrix(SpinAdaptedMatrix oneElectronMatrix)

const SpinAdaptedMatrix &getTwoElectronMatrix() const

SpinAdaptedMatrix takeTwoElectronMatrix()

bool hasBondOrders() const

void setBondOrders(BondOrderCollection)

const BondOrderCollection &getBondOrders() const

BondOrderCollection takeBondOrders()

Private Members

std::unique_ptr<Impl> pImpl_