| active_and_border_atoms_ | votca::xtp::DFTEngine | private |
| active_atoms_as_string_ | votca::xtp::DFTEngine | private |
| active_electrons_ | votca::xtp::DFTEngine | private |
| active_threshold_ | votca::xtp::DFTEngine | private |
| activemol_ | votca::xtp::DFTEngine | private |
| AtomicGuess(const QMMolecule &mol) const | votca::xtp::DFTEngine | private |
| auxbasis_ | votca::xtp::DFTEngine | private |
| auxbasis_name_ | votca::xtp::DFTEngine | private |
| CalcElDipole(const Orbitals &orb) const | votca::xtp::DFTEngine | private |
| CalcERIs(const Eigen::MatrixXd &Dmat, double error) const | votca::xtp::DFTEngine | private |
| CalcERIs_EXX(const Eigen::MatrixXd &MOCoeff, const Eigen::MatrixXd &Dmat, double error) const | votca::xtp::DFTEngine | private |
| ConfigOrbfile(Orbitals &orb) | votca::xtp::DFTEngine | private |
| conv_accelerator_ | votca::xtp::DFTEngine | private |
| conv_opt_ | votca::xtp::DFTEngine | private |
| dftAOoverlap_ | votca::xtp::DFTEngine | private |
| dftbasis_ | votca::xtp::DFTEngine | private |
| dftbasis_name_ | votca::xtp::DFTEngine | private |
| E_nuc_ | votca::xtp::DFTEngine | private |
| ecp_ | votca::xtp::DFTEngine | private |
| ecp_name_ | votca::xtp::DFTEngine | private |
| ERIs_ | votca::xtp::DFTEngine | private |
| Evaluate(Orbitals &orb) | votca::xtp::DFTEngine | |
| EvaluateActiveRegion(Orbitals &orb) | votca::xtp::DFTEngine | |
| EvaluateTruncatedActiveRegion(Orbitals &trunc_orb) | votca::xtp::DFTEngine | |
| ExternalRepulsion(const QMMolecule &mol, const std::vector< std::unique_ptr< StaticSite > > &multipoles) const | votca::xtp::DFTEngine | private |
| externalsites_ | votca::xtp::DFTEngine | private |
| extfield_ | votca::xtp::DFTEngine | private |
| fock_matrix_reset_ | votca::xtp::DFTEngine | private |
| getDFTBasisName() const | votca::xtp::DFTEngine | inline |
| grid_name_ | votca::xtp::DFTEngine | private |
| gridquality_ | votca::xtp::DFTEngine | private |
| H0_trunc_ | votca::xtp::DFTEngine | private |
| IndependentElectronGuess(const Mat_p_Energy &H0) const | votca::xtp::DFTEngine | private |
| initial_guess_ | votca::xtp::DFTEngine | private |
| InitialActiveDmat_trunc_ | votca::xtp::DFTEngine | private |
| Initialize(tools::Property &options) | votca::xtp::DFTEngine | |
| InsertZeroCols(Eigen::MatrixXd MOsMatrix, Index startidx, Index numofzerocols) | votca::xtp::DFTEngine | private |
| InsertZeroRows(Eigen::MatrixXd MOsMatrix, Index startidx, Index numofzerorows) | votca::xtp::DFTEngine | private |
| integrate_ext_density_ | votca::xtp::DFTEngine | private |
| integrate_ext_field_ | votca::xtp::DFTEngine | private |
| IntegrateExternalDensity(const QMMolecule &mol, const Orbitals &extdensity) const | votca::xtp::DFTEngine | private |
| IntegrateExternalField(const QMMolecule &mol) const | votca::xtp::DFTEngine | private |
| IntegrateExternalMultipoles(const QMMolecule &mol, const std::vector< std::unique_ptr< StaticSite > > &multipoles) const | votca::xtp::DFTEngine | private |
| levelshift_ | votca::xtp::DFTEngine | private |
| max_iter_ | votca::xtp::DFTEngine | private |
| McWeenyPurification(Eigen::MatrixXd &Dmat_in, AOOverlap &overlap) | votca::xtp::DFTEngine | private |
| ModelPotentialGuess(const Mat_p_Energy &H0, const QMMolecule &mol, const Vxc_Potential< Vxc_Grid > &vxcpotential) const | votca::xtp::DFTEngine | private |
| NuclearRepulsion(const QMMolecule &mol) const | votca::xtp::DFTEngine | private |
| numfuncpatom_ | votca::xtp::DFTEngine | private |
| numofelectrons_ | votca::xtp::DFTEngine | private |
| orbfilename_ | votca::xtp::DFTEngine | private |
| OrthogonalizeGuess(const Eigen::MatrixXd &GuessMOs) const | votca::xtp::DFTEngine | private |
| pLog_ | votca::xtp::DFTEngine | private |
| Prepare(Orbitals &orb, Index numofelectrons=-1) | votca::xtp::DFTEngine | private |
| PrintMOs(const Eigen::VectorXd &MOEnergies, Log::Level level) | votca::xtp::DFTEngine | private |
| RunAtomicDFT_unrestricted(const QMAtom &uniqueAtom) const | votca::xtp::DFTEngine | private |
| ScaHFX_ | votca::xtp::DFTEngine | private |
| screening_eps_ | votca::xtp::DFTEngine | private |
| setExternalcharges(std::vector< std::unique_ptr< StaticSite > > *externalsites) | votca::xtp::DFTEngine | inline |
| setLogger(Logger *pLog) | votca::xtp::DFTEngine | inline |
| SetupH0(const QMMolecule &mol) const | votca::xtp::DFTEngine | private |
| SetupInvariantMatrices() | votca::xtp::DFTEngine | private |
| SetupVxc(const QMMolecule &mol) | votca::xtp::DFTEngine | private |
| SphericalAverageShells(const Eigen::MatrixXd &dmat, const AOBasis &dftbasis) const | votca::xtp::DFTEngine | private |
| state_ | votca::xtp::DFTEngine | private |
| Total_E_full_ | votca::xtp::DFTEngine | private |
| truncate_ | votca::xtp::DFTEngine | private |
| TruncateBasis(Orbitals &orb, std::vector< Index > &activeatoms, Mat_p_Energy &H0, Eigen::MatrixXd InitialActiveDensityMatrix, Eigen::MatrixXd v_embedding, Eigen::MatrixXd InitialInactiveMOs) | votca::xtp::DFTEngine | private |
| truncation_threshold_ | votca::xtp::DFTEngine | private |
| TruncMOsFullBasis(Orbitals &orb, std::vector< Index > activeatoms, std::vector< Index > numfuncpatom) | votca::xtp::DFTEngine | private |
| v_embedding_trunc_ | votca::xtp::DFTEngine | private |
| xc_functional_name_ | votca::xtp::DFTEngine | private |
1.12.0