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

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

Analyse(const std::vector< Eigen::Vector3d > &positions, const std::vector< Eigen::MatrixXd > &W, const std::vector< Eigen::MatrixXd > &dP_potential, const std::array< Eigen::MatrixXd, 3 > &dipole, const std::array< Eigen::MatrixXd, 3 > &dP_field, const std::vector< Eigen::Matrix3d > &alpha_atoms)votca::xtp::ChargeResponseFitstatic
AtomicPolarizabilities(const std::vector< HirshfeldPartition::AtomicReference > &atoms, const std::vector< Eigen::Vector3d > &positions, const AOBasis &basis, const Vxc_Grid &grid, const std::array< Eigen::MatrixXd, 3 > &dP_field)votca::xtp::ChargeResponseFitstatic
FindInversion(const QMMolecule &mol, const AOBasis &basis, double tol=1e-4)votca::xtp::ChargeResponseFitstatic
Fit(const tools::Property &dftoptions, Orbitals &orb, const FitOptions &fit, Logger &log)votca::xtp::ChargeResponseFitstatic
WeightMatrices(const std::vector< HirshfeldPartition::AtomicReference > &atoms, const AOBasis &basis, const Vxc_Grid &grid)votca::xtp::ChargeResponseFitstatic