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
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
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
dmatHist_alpha_votca::xtp::UKSConvergenceAccprivate
dmatHist_beta_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
KSmode typedefvotca::xtp::UKSConvergenceAcc
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
maxerror_votca::xtp::UKSConvergenceAccprivate
maxerrorindex_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
S_votca::xtp::UKSConvergenceAccprivate
setLogger(Logger *log)votca::xtp::UKSConvergenceAcc
setOverlap(AOOverlap &S, double etol)votca::xtp::UKSConvergenceAcc
Sminusahalfvotca::xtp::UKSConvergenceAccprivate
SolveFockmatrix(const Eigen::MatrixXd &H) constvotca::xtp::UKSConvergenceAcc
totE_votca::xtp::UKSConvergenceAccprivate
usedmixing_votca::xtp::UKSConvergenceAccprivate