File LCAOMethod.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

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 LCAOMethod : public Scine::Utils::SinglePointMethod

#include <LCAOMethod.h>

Base class describing a method based on a LCAO ansatz.

Subclassed by Scine::Utils::SCFMethod

Getters and setters for matrices

const Eigen::MatrixXd &getOverlapMatrix() const¶

void setOverlapMatrix(const Eigen::MatrixXd &S)¶

const SpinAdaptedMatrix &getFockMatrix() const¶

void setFockMatrix(SpinAdaptedMatrix F)¶

const DensityMatrix &getDensityMatrix() const¶

void setDensityMatrix(DensityMatrix P)¶

MolecularOrbitals &getMolecularOrbitals()¶

const MolecularOrbitals &getMolecularOrbitals() const¶

void setMolecularOrbitals(MolecularOrbitals C)¶

const Eigen::MatrixXd &getEnergyWeightedDensityMatrix() const¶

void setEnergyWeightedDensityMatrix(const Eigen::MatrixXd &W)¶

Public Functions

LCAOMethod(bool unrestrictedCalculationPossible, Utils::derivOrder maximalOrder, bool orthogonalBasisSet = false)¶

virtual ~LCAOMethod()¶

virtual void initialize(): Initialize the method after the parameters have been set or loaded.

void calculate(Utils::derivativeType d)

Performs one single-point calculation of the energy.

Parameters

derivativesOrder: which derivative to calculate up to, if possible.

void calculateDensityIndependentQuantities(Utils::derivativeType d = Utils::derivativeType::first)¶

void assembleFockMatrix()¶

void computeEnergyAndDerivatives(Utils::derivativeType d = Utils::derivativeType::first)¶

bool basisSetIsOrthogonal() const

Return: true if the basis set is orthogonal and the electronic structure is optimized in a normal eigenvalue problem, false if it is a generalized eigenvalue problem.

int getNumberElectrons() const¶

int getNumberAtomicOrbitals() const¶

void setMolecularCharge(int c)¶

int getMolecularCharge() const¶

void setSpinMultiplicity(int s)¶

int spinMultiplicity() const¶

void setUnrestrictedCalculation(bool b)¶

bool unrestrictedCalculationRunning() const¶

bool unrestrictedCalculationPossible() const¶

double getElectronicEnergy() const¶

double getRepulsionEnergy() const¶

double getHomoLumoGap() const: Get the HOMO-LUMO gap (Unit: Hartree).

const AtomsOrbitalsIndexes &getAtomsOrbitalsIndexesHolder() const: Returns a const reference to the object containing information about which atoms have how many orbitals and what their indexes are.

const SingleParticleEnergies &getSingleParticleEnergies() const: Returns a const reference to the object containing information about single-particle energies.

const LcaoUtil::ElectronicOccupation &getElectronicOccupation() const: Returns a const reference to the object containing information about the electronic occupation.

void setElectronicOccupationGenerator(std::unique_ptr<LcaoUtil::ElectronicOccupationGenerator> &&electronicOccupationSetter): Set how the electronic occupation is to be set. By default, the Aufbau principle is used.

void verifyPesValidity()¶

void calculateDensity()¶

Protected Functions

void resizeLCAOMethodMatrices(): Resets the size of the different matrices. To be called during initialization of the specific method.

void calculateOccupation()¶

void calculateEnergyWeightedDensity()¶

void calculateBondOrderMatrix()¶

void calculateAtomicCharges()¶

Protected Attributes

Eigen::MatrixXd overlapMatrix_¶

Eigen::MatrixXd energyWeightedDensityMatrix_¶

SpinAdaptedMatrix fockMatrix_¶

MolecularOrbitals eigenvectorMatrix_¶

DensityMatrix densityMatrix_¶

int nAOs_¶

int nElectrons_ = 0¶

int nElectronsForUnchargedSpecies_ = 0¶

SingleParticleEnergies singleParticleEnergies_¶

AtomsOrbitalsIndexes aoIndexes_¶

LcaoUtil::ElectronicOccupation occupation_¶

int molecularCharge_ = 0¶

bool unrestrictedCalculationPossible_¶

bool unrestrictedCalculationRunning_ = false¶

int spinMultiplicity_ = 1¶

std::vector<double> coreCharges_¶

std::unique_ptr<LcaoUtil::ElectronicOccupationGenerator> electronicOccupationGenerator_¶

std::shared_ptr<StructureDependentInitializer> initializer_¶

std::shared_ptr<RepulsionCalculator> rep_¶

std::shared_ptr<OverlapCalculator> overlapCalculator_¶

std::shared_ptr<ElectronicContributionCalculator> electronicPart_¶

double electronicEnergy_¶

double repulsionEnergy_¶

Private Functions

void verifyChargeValidity()¶

void verifyMultiplicityValidity()¶

void verifyUnrestrictedValidity()¶

void calculateOccupationAndDensity()¶

template<Utils::derivativeType O> void calculateDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<O> &derivatives)¶

Private Members

const bool basisSetIsOrthogonal_¶