votca 2024.2-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
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_unres(const Eigen::MatrixXd &MOs) constvotca::xtp::ConvergenceAccprivate
diis_votca::xtp::ConvergenceAccprivate
diiserror_votca::xtp::ConvergenceAccprivate
dmatHist_votca::xtp::ConvergenceAccprivate
fractional enum valuevotca::xtp::ConvergenceAcc
getDeltaE() constvotca::xtp::ConvergenceAccinline
getDIIsError() constvotca::xtp::ConvergenceAccinline
getUseMixing() constvotca::xtp::ConvergenceAccinline
isConverged() constvotca::xtp::ConvergenceAccinline
Iterate(const Eigen::MatrixXd &dmat, Eigen::MatrixXd &H, tools::EigenSystem &MOs, double totE)votca::xtp::ConvergenceAcc
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
maxerror_votca::xtp::ConvergenceAccprivate
maxerrorindex_votca::xtp::ConvergenceAccprivate
nocclevels_votca::xtp::ConvergenceAccprivate
open enum valuevotca::xtp::ConvergenceAcc
opt_votca::xtp::ConvergenceAccprivate
PrintConfigOptions() constvotca::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
totE_votca::xtp::ConvergenceAccprivate
usedmixing_votca::xtp::ConvergenceAccprivate