File SDFTB.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

namespace dftb

class SDFTB

Public Functions

SDFTB(const Utils::ElementTypeCollection &elements, const std::vector<std::unique_ptr<SKAtom>> &atomicParameters)¶

~SDFTB()¶

void spinPopulationAnalysis(const Eigen::MatrixXd &densityMatrixUp, const Eigen::MatrixXd &densityMatrixDn, const Eigen::MatrixXd &overlapMatrix)¶

void initialize(int nAtoms, int nAOs, Utils::AtomsOrbitalsIndexes indexes)¶

void calculateSpinContribution()¶

void constructSpinHamiltonians(Utils::SpinAdaptedMatrix &H, const Eigen::MatrixXd &overlap) const¶

double spinEnergyContribution() const¶

template<Utils::derivativeType O> void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<O> &derivativesContainer, const Utils::MatrixWithDerivatives &overlapDeriv, const Eigen::MatrixXd &pUp, const Eigen::MatrixXd &pDn) const¶

Private Functions

void spinPopulationAnalysis(const Eigen::MatrixXd &densityMatrix, const Eigen::MatrixXd &overlapMatrix, std::vector<double> &population)¶

Private Members

int nAtoms_¶

int nAOs_¶

std::vector<double> pup¶

std::vector<double> pdn¶

std::vector<double> pdif¶

const std::vector<std::unique_ptr<SKAtom>> &atomParameters¶

Utils::AtomsOrbitalsIndexes aoIndexes_¶

Eigen::MatrixXd spinContribution_¶

const Utils::ElementTypeCollection &elementTypes_¶