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

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

adiis_votca::xtp::UKSConvergenceAccprivate
analytic_hessian_failed_votca::xtp::UKSConvergenceAccmutableprivate
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) constvotca::xtp::UKSConvergenceAcc
BuildErrorMatrix(const Eigen::MatrixXd &dmat, const Eigen::MatrixXd &H) constvotca::xtp::UKSConvergenceAccprivate
CombinedError(const Eigen::MatrixXd &err_alpha, const Eigen::MatrixXd &err_beta) constvotca::xtp::UKSConvergenceAccprivate
Configure(const options &opt_alpha, const options &opt_beta)votca::xtp::UKSConvergenceAcc
consecutive_adiis_failures_votca::xtp::UKSConvergenceAccprivate
coupled_fock_builder_votca::xtp::UKSConvergenceAccprivate
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) constvotca::xtp::UKSConvergenceAcc
CoupledFockBuilder typedefvotca::xtp::UKSConvergenceAcc
DensityMatrix(const tools::EigenSystem &MOs_alpha, const tools::EigenSystem &MOs_beta) constvotca::xtp::UKSConvergenceAcc
DensityMatrixGroundState_unres(const Eigen::MatrixXd &MOs, Index nocclevels) constvotca::xtp::UKSConvergenceAccprivate
diis_votca::xtp::UKSConvergenceAccprivate
diiserror_votca::xtp::UKSConvergenceAccprivate
diiserror_history_votca::xtp::UKSConvergenceAccprivate
direct_min_floor_hit_votca::xtp::UKSConvergenceAccprivate
direct_min_linear_votca::xtp::UKSConvergenceAccprivate
direct_min_pending_votca::xtp::UKSConvergenceAccprivate
direct_min_pre_energy_votca::xtp::UKSConvergenceAccprivate
direct_min_pre_H_votca::xtp::UKSConvergenceAccprivate
direct_min_pre_MOs_alpha_votca::xtp::UKSConvergenceAccprivate
direct_min_pre_MOs_alpha_energies_votca::xtp::UKSConvergenceAccprivate
direct_min_pre_MOs_beta_votca::xtp::UKSConvergenceAccprivate
direct_min_pre_MOs_beta_energies_votca::xtp::UKSConvergenceAccprivate
direct_min_predicted_change_votca::xtp::UKSConvergenceAccprivate
direct_min_step_norm_votca::xtp::UKSConvergenceAccprivate
DirectMinimizationRotation(const Eigen::MatrixXd &H_AO, const tools::EigenSystem &MOs, Index nocclevels, double &predicted_energy_change) constvotca::xtp::UKSConvergenceAcc
dmatHist_alpha_votca::xtp::UKSConvergenceAccprivate
dmatHist_beta_votca::xtp::UKSConvergenceAccprivate
EnergyGradientScalevotca::xtp::UKSConvergenceAccstatic
errhist_votca::xtp::UKSConvergenceAccprivate
getDeltaE() constvotca::xtp::UKSConvergenceAcc
getDIIsError() constvotca::xtp::UKSConvergenceAccinline
getUseMixing() constvotca::xtp::UKSConvergenceAccinline
isConverged() constvotca::xtp::UKSConvergenceAcc
Iterate(const SpinDensity &dmat, SpinFock &H, tools::EigenSystem &MOs_alpha, tools::EigenSystem &MOs_beta, double totE)votca::xtp::UKSConvergenceAcc
kAutoStartIterationvotca::xtp::UKSConvergenceAccprivatestatic
kDensityMismatchTolerancevotca::xtp::UKSConvergenceAccprivatestatic
kEnergyRiseForADIISvotca::xtp::UKSConvergenceAccprivatestatic
kMaxConsecutiveADIISFailuresvotca::xtp::UKSConvergenceAccprivatestatic
kMeanRatioTolerancevotca::xtp::UKSConvergenceAccprivatestatic
kMinTrustRadiusvotca::xtp::UKSConvergenceAccprivatestatic
kRemovedShiftvotca::xtp::UKSConvergenceAccprivatestatic
KSmode typedefvotca::xtp::UKSConvergenceAcc
kTrailingWindowSizevotca::xtp::UKSConvergenceAccprivatestatic
last_rejected_votca::xtp::UKSConvergenceAccprivate
last_step_linear_votca::xtp::UKSConvergenceAccmutableprivate
last_step_norm_votca::xtp::UKSConvergenceAccmutableprivate
Levelshift(Eigen::MatrixXd &H, const Eigen::MatrixXd &MOs_old, const options &opt, Index nocclevels) constvotca::xtp::UKSConvergenceAccprivate
log_votca::xtp::UKSConvergenceAccprivate
mathist_alpha_votca::xtp::UKSConvergenceAccprivate
mathist_beta_votca::xtp::UKSConvergenceAccprivate
nocclevels_alpha_votca::xtp::UKSConvergenceAccprivate
nocclevels_beta_votca::xtp::UKSConvergenceAccprivate
opt_alpha_votca::xtp::UKSConvergenceAccprivate
opt_beta_votca::xtp::UKSConvergenceAccprivate
options typedefvotca::xtp::UKSConvergenceAcc
orbital_hessian_votca::xtp::UKSConvergenceAccprivate
OrbitalHessian typedefvotca::xtp::UKSConvergenceAcc
removed_projector_votca::xtp::UKSConvergenceAccprivate
S_votca::xtp::UKSConvergenceAccprivate
SecondOrderStep(const SpinDensity &dmat, const SpinFock &H, tools::EigenSystem &MOs_alpha, tools::EigenSystem &MOs_beta, double totE)votca::xtp::UKSConvergenceAccprivate
setCoupledFockBuilder(const CoupledFockBuilder &builder)votca::xtp::UKSConvergenceAccinline
setLogger(Logger *log)votca::xtp::UKSConvergenceAcc
setOrbitalHessian(const OrbitalHessian &hessian)votca::xtp::UKSConvergenceAccinline
setOverlap(AOOverlap &S, double etol)votca::xtp::UKSConvergenceAcc
Sminusahalfvotca::xtp::UKSConvergenceAccprivate
SolveFockmatrix(const Eigen::MatrixXd &H) constvotca::xtp::UKSConvergenceAcc
total_iteration_count_votca::xtp::UKSConvergenceAccprivate
totE_votca::xtp::UKSConvergenceAccprivate
trah_active_votca::xtp::UKSConvergenceAccprivate
trah_options_votca::xtp::UKSConvergenceAccprivate
trah_subspace_votca::xtp::UKSConvergenceAccmutableprivate
TrailingAverageStalled() constvotca::xtp::UKSConvergenceAccprivate
trust_votca::xtp::UKSConvergenceAccprivate
UnflattenCoupledRotation(const Eigen::VectorXd &v, Index nao_alpha, Index nocclevels_alpha, Index nao_beta, Index nocclevels_beta) constvotca::xtp::UKSConvergenceAcc
UnflattenRotation(const Eigen::VectorXd &v_ov, Index nao, Index nocclevels) constvotca::xtp::UKSConvergenceAcc
usedmixing_votca::xtp::UKSConvergenceAccprivate