votca 2026-dev
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votca::xtp::ConvergenceAcc::options Struct Reference

#include <convergenceacc.h>

Public Attributes

KSmode mode = KSmode::closed
bool usediis
bool noisy = false
Index histlength
bool maxout
double adiis_start
double diis_start
double levelshift
double levelshiftend
Index numberofelectrons
double mixingparameter
double Econverged
double error_converged
Index number_alpha_electrons = 0
Index number_beta_electrons = 0

Detailed Description

User-configurable settings controlling mixing, DIIS, and convergence thresholds.

Definition at line 50 of file convergenceacc.h.

Member Data Documentation

◆ adiis_start

double votca::xtp::ConvergenceAcc::options::adiis_start

Definition at line 56 of file convergenceacc.h.

◆ diis_start

double votca::xtp::ConvergenceAcc::options::diis_start

Definition at line 57 of file convergenceacc.h.

◆ Econverged

double votca::xtp::ConvergenceAcc::options::Econverged

Definition at line 62 of file convergenceacc.h.

◆ error_converged

double votca::xtp::ConvergenceAcc::options::error_converged

Definition at line 63 of file convergenceacc.h.

◆ histlength

Index votca::xtp::ConvergenceAcc::options::histlength

Definition at line 54 of file convergenceacc.h.

◆ levelshift

double votca::xtp::ConvergenceAcc::options::levelshift

Definition at line 58 of file convergenceacc.h.

◆ levelshiftend

double votca::xtp::ConvergenceAcc::options::levelshiftend

Definition at line 59 of file convergenceacc.h.

◆ maxout

bool votca::xtp::ConvergenceAcc::options::maxout

Definition at line 55 of file convergenceacc.h.

◆ mixingparameter

double votca::xtp::ConvergenceAcc::options::mixingparameter

Definition at line 61 of file convergenceacc.h.

◆ mode

KSmode votca::xtp::ConvergenceAcc::options::mode = KSmode::closed

Definition at line 51 of file convergenceacc.h.

◆ noisy

bool votca::xtp::ConvergenceAcc::options::noisy = false

Definition at line 53 of file convergenceacc.h.

◆ number_alpha_electrons

Index votca::xtp::ConvergenceAcc::options::number_alpha_electrons = 0

Definition at line 64 of file convergenceacc.h.

◆ number_beta_electrons

Index votca::xtp::ConvergenceAcc::options::number_beta_electrons = 0

Definition at line 65 of file convergenceacc.h.

◆ numberofelectrons

Index votca::xtp::ConvergenceAcc::options::numberofelectrons

Definition at line 60 of file convergenceacc.h.

◆ usediis

bool votca::xtp::ConvergenceAcc::options::usediis

Definition at line 52 of file convergenceacc.h.

The documentation for this struct was generated from the following file: