| adiis_ | votca::xtp::UKSConvergenceAcc | private |
| BuildCoupledSigmaVector(const Eigen::VectorXd &v, const Eigen::MatrixXd &C_alpha, Index nocclevels_alpha, const Eigen::MatrixXd &C_beta, Index nocclevels_beta, const CoupledFockBuilder &coupled_fock_builder, double finite_diff_step=1e-3) const | votca::xtp::UKSConvergenceAcc | |
| BuildErrorMatrix(const Eigen::MatrixXd &dmat, const Eigen::MatrixXd &H) const | votca::xtp::UKSConvergenceAcc | private |
| CombinedError(const Eigen::MatrixXd &err_alpha, const Eigen::MatrixXd &err_beta) const | votca::xtp::UKSConvergenceAcc | private |
| Configure(const options &opt_alpha, const options &opt_beta) | votca::xtp::UKSConvergenceAcc | |
| consecutive_adiis_failures_ | votca::xtp::UKSConvergenceAcc | private |
| coupled_fock_builder_ | votca::xtp::UKSConvergenceAcc | private |
| CoupledAugmentedHessianStep(const Eigen::MatrixXd &H_AO_alpha, const tools::EigenSystem &MOs_alpha, Index nocclevels_alpha, const Eigen::MatrixXd &H_AO_beta, const tools::EigenSystem &MOs_beta, Index nocclevels_beta, const CoupledFockBuilder &coupled_fock_builder, double trust_radius, double &predicted_energy_change) const | votca::xtp::UKSConvergenceAcc | |
| CoupledFockBuilder typedef | votca::xtp::UKSConvergenceAcc | |
| DensityMatrix(const tools::EigenSystem &MOs_alpha, const tools::EigenSystem &MOs_beta) const | votca::xtp::UKSConvergenceAcc | |
| DensityMatrixGroundState_unres(const Eigen::MatrixXd &MOs, Index nocclevels) const | votca::xtp::UKSConvergenceAcc | private |
| diis_ | votca::xtp::UKSConvergenceAcc | private |
| diiserror_ | votca::xtp::UKSConvergenceAcc | private |
| diiserror_history_ | votca::xtp::UKSConvergenceAcc | private |
| direct_min_floor_hit_ | votca::xtp::UKSConvergenceAcc | private |
| direct_min_pending_ | votca::xtp::UKSConvergenceAcc | private |
| direct_min_pre_energy_ | votca::xtp::UKSConvergenceAcc | private |
| direct_min_pre_MOs_alpha_ | votca::xtp::UKSConvergenceAcc | private |
| direct_min_pre_MOs_alpha_energies_ | votca::xtp::UKSConvergenceAcc | private |
| direct_min_pre_MOs_beta_ | votca::xtp::UKSConvergenceAcc | private |
| direct_min_pre_MOs_beta_energies_ | votca::xtp::UKSConvergenceAcc | private |
| direct_min_predicted_change_ | votca::xtp::UKSConvergenceAcc | private |
| DirectMinimizationRotation(const Eigen::MatrixXd &H_AO, const tools::EigenSystem &MOs, Index nocclevels, double &predicted_energy_change) const | votca::xtp::UKSConvergenceAcc | private |
| dmatHist_alpha_ | votca::xtp::UKSConvergenceAcc | private |
| dmatHist_beta_ | votca::xtp::UKSConvergenceAcc | private |
| getDeltaE() const | votca::xtp::UKSConvergenceAcc | |
| getDIIsError() const | votca::xtp::UKSConvergenceAcc | inline |
| getUseMixing() const | votca::xtp::UKSConvergenceAcc | inline |
| isConverged() const | votca::xtp::UKSConvergenceAcc | |
| Iterate(const SpinDensity &dmat, SpinFock &H, tools::EigenSystem &MOs_alpha, tools::EigenSystem &MOs_beta, double totE) | votca::xtp::UKSConvergenceAcc | |
| kAutoStartIteration | votca::xtp::UKSConvergenceAcc | privatestatic |
| kMaxConsecutiveADIISFailures | votca::xtp::UKSConvergenceAcc | privatestatic |
| kMeanRatioTolerance | votca::xtp::UKSConvergenceAcc | privatestatic |
| kMinTrustRadius | votca::xtp::UKSConvergenceAcc | privatestatic |
| KSmode typedef | votca::xtp::UKSConvergenceAcc | |
| kTrailingWindowSize | votca::xtp::UKSConvergenceAcc | privatestatic |
| Levelshift(Eigen::MatrixXd &H, const Eigen::MatrixXd &MOs_old, const options &opt, Index nocclevels) const | votca::xtp::UKSConvergenceAcc | private |
| log_ | votca::xtp::UKSConvergenceAcc | private |
| mathist_alpha_ | votca::xtp::UKSConvergenceAcc | private |
| mathist_beta_ | votca::xtp::UKSConvergenceAcc | private |
| maxerror_ | votca::xtp::UKSConvergenceAcc | private |
| maxerrorindex_ | votca::xtp::UKSConvergenceAcc | private |
| nocclevels_alpha_ | votca::xtp::UKSConvergenceAcc | private |
| nocclevels_beta_ | votca::xtp::UKSConvergenceAcc | private |
| opt_alpha_ | votca::xtp::UKSConvergenceAcc | private |
| opt_beta_ | votca::xtp::UKSConvergenceAcc | private |
| options typedef | votca::xtp::UKSConvergenceAcc | |
| S_ | votca::xtp::UKSConvergenceAcc | private |
| setCoupledFockBuilder(const CoupledFockBuilder &builder) | votca::xtp::UKSConvergenceAcc | inline |
| setLogger(Logger *log) | votca::xtp::UKSConvergenceAcc | |
| setOverlap(AOOverlap &S, double etol) | votca::xtp::UKSConvergenceAcc | |
| Sminusahalf | votca::xtp::UKSConvergenceAcc | private |
| SolveFockmatrix(const Eigen::MatrixXd &H) const | votca::xtp::UKSConvergenceAcc | |
| total_iteration_count_ | votca::xtp::UKSConvergenceAcc | private |
| totE_ | votca::xtp::UKSConvergenceAcc | private |
| trust_radius_current_ | votca::xtp::UKSConvergenceAcc | private |
| UnflattenCoupledRotation(const Eigen::VectorXd &v, Index nao_alpha, Index nocclevels_alpha, Index nao_beta, Index nocclevels_beta) const | votca::xtp::UKSConvergenceAcc | |
| UnflattenRotation(const Eigen::VectorXd &v_ov, Index nao, Index nocclevels) const | votca::xtp::UKSConvergenceAcc | |
| usedmixing_ | votca::xtp::UKSConvergenceAcc | private |
1.16.1