#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

Detailed Description

Definition at line 40 of file convergenceacc.h.

Member Data Documentation

◆ adiis_start

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

Definition at line 46 of file convergenceacc.h.

◆ diis_start

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

Definition at line 47 of file convergenceacc.h.

◆ Econverged

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

Definition at line 52 of file convergenceacc.h.

◆ error_converged

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

Definition at line 53 of file convergenceacc.h.

◆ histlength

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

Definition at line 44 of file convergenceacc.h.

◆ levelshift

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

Definition at line 48 of file convergenceacc.h.

◆ levelshiftend

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

Definition at line 49 of file convergenceacc.h.

◆ maxout

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

Definition at line 45 of file convergenceacc.h.

◆ mixingparameter

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

Definition at line 51 of file convergenceacc.h.

◆ mode

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

Definition at line 41 of file convergenceacc.h.

◆ noisy

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

Definition at line 43 of file convergenceacc.h.

◆ numberofelectrons

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

Definition at line 50 of file convergenceacc.h.

◆ usediis

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

Definition at line 42 of file convergenceacc.h.

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

xtp/include/votca/xtp/convergenceacc.h

Public Attributes