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

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

adiis_votca::xtp::ConvergenceAccprivate
best_dmat_votca::xtp::ConvergenceAccprivate
best_energy_votca::xtp::ConvergenceAccprivate
best_H_votca::xtp::ConvergenceAccprivate
closed enum valuevotca::xtp::ConvergenceAcc
Configure(const ConvergenceAcc::options &opt)votca::xtp::ConvergenceAccinline
DensityMatrix(const tools::EigenSystem &MOs) constvotca::xtp::ConvergenceAcc
DensityMatrixGroundState(const Eigen::MatrixXd &MOs) constvotca::xtp::ConvergenceAccprivate
DensityMatrixGroundState_frac(const tools::EigenSystem &MOs) constvotca::xtp::ConvergenceAccprivate
DensityMatrixGroundState_restricted_open(const Eigen::MatrixXd &MOs) constvotca::xtp::ConvergenceAccprivate
DensityMatrixGroundState_unres(const Eigen::MatrixXd &MOs) constvotca::xtp::ConvergenceAccprivate
DensityMatrixSpinResolved(const tools::EigenSystem &MOs) constvotca::xtp::ConvergenceAcc
diis_votca::xtp::ConvergenceAccprivate
diiserror_votca::xtp::ConvergenceAccprivate
dmatHist_votca::xtp::ConvergenceAccprivate
energy_resets_votca::xtp::ConvergenceAccprivate
errhist_votca::xtp::ConvergenceAccprivate
fractional enum valuevotca::xtp::ConvergenceAcc
getDeltaE() constvotca::xtp::ConvergenceAccinline
getDIIsError() constvotca::xtp::ConvergenceAccinline
getUseMixing() constvotca::xtp::ConvergenceAccinline
have_best_votca::xtp::ConvergenceAccprivate
HistoryIsAligned() constvotca::xtp::ConvergenceAcc
isConverged() constvotca::xtp::ConvergenceAccinline
Iterate(const Eigen::MatrixXd &dmat, Eigen::MatrixXd &H, tools::EigenSystem &MOs, double totE)votca::xtp::ConvergenceAcc
iterations_since_reset_votca::xtp::ConvergenceAccprivate
kEnergyRiseForADIISvotca::xtp::ConvergenceAccprivatestatic
kMaxEnergyResetsvotca::xtp::ConvergenceAccprivatestatic
kRemovedShiftvotca::xtp::ConvergenceAccprivatestatic
kResetCooldownvotca::xtp::ConvergenceAccprivatestatic
KSmode enum namevotca::xtp::ConvergenceAcc
Levelshift(Eigen::MatrixXd &H, const Eigen::MatrixXd &MOs_old) constvotca::xtp::ConvergenceAcc
log_votca::xtp::ConvergenceAccprivate
mathist_votca::xtp::ConvergenceAccprivate
nocclevels_votca::xtp::ConvergenceAccprivate
open enum valuevotca::xtp::ConvergenceAcc
opt_votca::xtp::ConvergenceAccprivate
PrintConfigOptions() constvotca::xtp::ConvergenceAcc
removed_projector_votca::xtp::ConvergenceAccprivate
restricted_open enum valuevotca::xtp::ConvergenceAcc
S_votca::xtp::ConvergenceAccprivate
setLogger(Logger *log)votca::xtp::ConvergenceAccinline
setOverlap(AOOverlap &S, double etol)votca::xtp::ConvergenceAcc
Sminusahalfvotca::xtp::ConvergenceAccprivate
SolveFockmatrix(const Eigen::MatrixXd &H) constvotca::xtp::ConvergenceAcc
StartNewSCF()votca::xtp::ConvergenceAccinline
totE_votca::xtp::ConvergenceAccprivate
usedmixing_votca::xtp::ConvergenceAccprivate