File LcaoUtil.h

This header file contains the declarations for functions that are commonly used by qc methods based on an LCAO ansatz.

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

namespace LcaoUtil

Functions

void getNumberUnrestrictedElectrons(int &nAlpha, int &nBeta, int nElectrons, int spinMultiplicity)

Calculate the numbers of alpha and beta electrons from the total number of electrons and the spin multiplicity.

void solveRestrictedEigenvalueProblem(const SpinAdaptedMatrix &fockMatrix, MolecularOrbitals &coefficientMatrix, SingleParticleEnergies &singleParticleEnergies)

void solveRestrictedGeneralizedEigenvalueProblem(const SpinAdaptedMatrix &fockMatrix, const Eigen::MatrixXd &overlapMatrix, MolecularOrbitals &coefficientMatrix, SingleParticleEnergies &singleParticleEnergies)

void solveUnrestrictedEigenvalueProblem(const SpinAdaptedMatrix &fockMatrix, MolecularOrbitals &coefficientMatrix, SingleParticleEnergies &singleParticleEnergies)

void solveUnrestrictedGeneralizedEigenvalueProblem(const SpinAdaptedMatrix &fockMatrix, const Eigen::MatrixXd &overlapMatrix, MolecularOrbitals &coefficientMatrix, SingleParticleEnergies &singleParticleEnergies)

void calculateRestrictedDensityMatrix(DensityMatrix &densityMatrix, const MolecularOrbitals &coefficientMatrix, int nElectrons)

void calculateUnrestrictedDensityMatrices(DensityMatrix &densityMatrix, const MolecularOrbitals &coefficientMatrix, int nElectrons, int spinMultiplicity)

void calculateRestrictedEnergyWeightedDensityMatrix(Eigen::MatrixXd &energyWeightedDensityMatrix, const MolecularOrbitals &coefficientMatrix, const SingleParticleEnergies &singleParticleEnergies, int nElectrons)

void calculateUnrestrictedEnergyWeightedDensityMatrix(Eigen::MatrixXd &energyWeightedDensityMatrix, const MolecularOrbitals &coefficientMatrix, const SingleParticleEnergies &singleParticleEnergies, int nElectrons, int spinMultiplicity)

void calculateBondOrderMatrix(Utils::BondOrderCollection &bondOrderMatrix, const DensityMatrix &densityMatrix, const Eigen::MatrixXd &overlapMatrix, const AtomsOrbitalsIndexes &aoIndexes)

Computes the lower-triangular bond-order matrix for an non-orthogonal basis.

void calculateOrthonormalBondOrderMatrix(Utils::BondOrderCollection &bondOrderMatrix, const DensityMatrix &densityMatrix, const AtomsOrbitalsIndexes &aoIndexes)

Computes the lower-triangular bond-order matrix for an orthogonal basis.

void calculateOrthonormalAtomicCharges(std::vector<double> &mullikenCharges, const std::vector<double> &coreCharges, const DensityMatrix &densityMatrix, const AtomsOrbitalsIndexes &aoIndexes)

void calculateMullikenAtomicCharges(std::vector<double> &mullikenCharges, const std::vector<double> &coreCharges, const DensityMatrix &densityMatrix, const Eigen::MatrixXd &overlapMatrix, const AtomsOrbitalsIndexes &aoIndexes)