votca 2026-dev
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votca::xtp::HirshfeldPartition Member List

This is the complete list of members for votca::xtp::HirshfeldPartition, including all inherited members.

BuildAtomicReferences(const QMMolecule &mol, const std::string &basisset_name, const std::map< std::string, Eigen::MatrixXd > &reference_densities)votca::xtp::HirshfeldPartitionstatic
BuildWeightMatrix(const std::vector< AtomicReference > &atoms, Index target_atom_index, const AOBasis &full_dftbasis, const Vxc_Grid &grid)votca::xtp::HirshfeldPartitionstatic
ComputeCDFTForceContribution(const std::vector< AtomicReference > &atoms, Index target_atom_index, const Eigen::MatrixXd &density_matrix, const QMMolecule &mol, const AOBasis &full_dftbasis, const Vxc_Grid &grid)votca::xtp::HirshfeldPartitionstatic
EvaluateAtomicDensity(const AOBasis &atom_basis, const Eigen::MatrixXd &reference_density, const Eigen::Vector3d &point)votca::xtp::HirshfeldPartitionstatic
EvaluateAtomicDensityGradient(const AOBasis &atom_basis, const Eigen::MatrixXd &reference_density, const Eigen::Vector3d &point)votca::xtp::HirshfeldPartitionstatic
EvaluatePointWeightGradient(const std::vector< AtomicReference > &atoms, Index target_atom_index, const Eigen::Vector3d &point)votca::xtp::HirshfeldPartitionstatic
EvaluateWeight(const std::vector< AtomicReference > &atoms, Index target_atom_index, const Eigen::Vector3d &point)votca::xtp::HirshfeldPartitionstatic
EvaluateWeightGradient(const std::vector< AtomicReference > &atoms, Index target_atom_index, Index differentiate_atom_index, const Eigen::Vector3d &point)votca::xtp::HirshfeldPartitionstatic
GridWeightDerivativeContribution(const std::vector< AtomicReference > &atoms, Index target_atom_index, const Eigen::MatrixXd &density_matrix, const QMMolecule &mol, const Vxc_Grid &grid)votca::xtp::HirshfeldPartitionstatic
PulayAndTranslationContribution(const std::vector< AtomicReference > &atoms, Index target_atom_index, const Eigen::MatrixXd &density_matrix, const AOBasis &full_dftbasis, const Vxc_Grid &grid)votca::xtp::HirshfeldPartitionstatic
WeightFunctionDerivativeContribution(const std::vector< AtomicReference > &atoms, Index target_atom_index, const Eigen::MatrixXd &density_matrix, const AOBasis &full_dftbasis, const Vxc_Grid &grid)votca::xtp::HirshfeldPartitionstatic