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votca 2026-dev
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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::HirshfeldPartition | static |
| BuildWeightMatrix(const std::vector< AtomicReference > &atoms, Index target_atom_index, const AOBasis &full_dftbasis, const Vxc_Grid &grid) | votca::xtp::HirshfeldPartition | static |
| 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::HirshfeldPartition | static |
| EvaluateAtomicDensity(const AOBasis &atom_basis, const Eigen::MatrixXd &reference_density, const Eigen::Vector3d &point) | votca::xtp::HirshfeldPartition | static |
| EvaluateAtomicDensityGradient(const AOBasis &atom_basis, const Eigen::MatrixXd &reference_density, const Eigen::Vector3d &point) | votca::xtp::HirshfeldPartition | static |
| EvaluatePointWeightGradient(const std::vector< AtomicReference > &atoms, Index target_atom_index, const Eigen::Vector3d &point) | votca::xtp::HirshfeldPartition | static |
| EvaluateWeight(const std::vector< AtomicReference > &atoms, Index target_atom_index, const Eigen::Vector3d &point) | votca::xtp::HirshfeldPartition | static |
| EvaluateWeightGradient(const std::vector< AtomicReference > &atoms, Index target_atom_index, Index differentiate_atom_index, const Eigen::Vector3d &point) | votca::xtp::HirshfeldPartition | static |
| GridWeightDerivativeContribution(const std::vector< AtomicReference > &atoms, Index target_atom_index, const Eigen::MatrixXd &density_matrix, const QMMolecule &mol, const Vxc_Grid &grid) | votca::xtp::HirshfeldPartition | static |
| 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::HirshfeldPartition | static |
| 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::HirshfeldPartition | static |