File NDDODipoleMomentCalculator.h¶

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

namespace Sparrow

template<class NDDOMethod> class NDDODipoleMomentCalculator : public Scine::Sparrow::DipoleMomentCalculator

#include <NDDODipoleMomentCalculator.h>

Class resposible for the calculation of the dipole in the NDDO methods.

It must be able to calculate the dipole both with the NDDO approximation and with the use of the dipole matrix.

Template Parameters

NDDOMethod: An NDDO method, must derive from Utils::SCFMethod and must have the method getInitializer. getInitializer must return a valid NDDOInitializer instance.

Public Functions

Eigen::RowVector3d calculate() const

Calculates the molecular electrical dipole moment.

Return: An Eigen::Vector3d containing the dipole moment components in atomic units.

void useNDDOApproximation(bool useNDDOApprox)

Sets wether to use the NDDO dipole approximation or calculate the dipole from the dipole matrix.

Parameters

Public Static Functions

static std::unique_ptr<NDDODipoleMomentCalculator<NDDOMethod>> create(NDDOMethod &method, DipoleMatrixCalculator &dipoleMatrixCalculator)

Factory method for the NDDODipoleMomentCalculator class.

Return

An unique pointer to an instance of NDDODipoleMomentCalculator<NDDOMethod>

Parameters

method: An NDDO method, i.e. PM6Method, MNDOMethod, AM1Method,…
dipoleMatrixCalculator: An instance to the class calculating the dipole matrix.

Private Functions

Eigen::RowVector3d calculateWithNDDOApproximation(std::vector<double> atomicCharges, Utils::PositionCollection positions, Eigen::MatrixXd densityMatrix, Utils::ElementTypeCollection elements, std::vector<int> nrAOs, std::vector<double> chargeSeparationSP, std::vector<double> chargeSeparationPD) const¶

Eigen::RowVector3d calculateWithDipoleMatrix(std::vector<double> coreCharges, Utils::PositionCollection positions, Eigen::MatrixXd densityMatrix, Utils::DipoleMatrix dipoleMatrix, Eigen::MatrixXd overlapMatrix, Eigen::RowVector3d dipoleEvaluationCoordinate) const¶

NDDODipoleMomentCalculator(NDDOMethod &method, DipoleMatrixCalculator &dipoleMatrixCalculator)¶

Private Members