#include <uks_convergenceacc.h>

Collaboration diagram for votca::xtp::UKSConvergenceAcc:

[legend]

Classes
struct	SpinDensity
struct	SpinFock

Public Types
using	options = ConvergenceAcc::options
using	KSmode = ConvergenceAcc::KSmode

Public Member Functions
void	Configure (const options &opt_alpha, const options &opt_beta)
void	setLogger (Logger *log)
void	setOverlap (AOOverlap &S, double etol)
SpinDensity	DensityMatrix (const tools::EigenSystem &MOs_alpha, const tools::EigenSystem &MOs_beta) const
SpinDensity	Iterate (const SpinDensity &dmat, SpinFock &H, tools::EigenSystem &MOs_alpha, tools::EigenSystem &MOs_beta, double totE)
tools::EigenSystem	SolveFockmatrix (const Eigen::MatrixXd &H) const
bool	isConverged () const
double	getDIIsError () const
double	getDeltaE () const
bool	getUseMixing () const

Private Member Functions
Eigen::MatrixXd	DensityMatrixGroundState_unres (const Eigen::MatrixXd &MOs, Index nocclevels) const
void	Levelshift (Eigen::MatrixXd &H, const Eigen::MatrixXd &MOs_old, const options &opt, Index nocclevels) const
Eigen::MatrixXd	BuildErrorMatrix (const Eigen::MatrixXd &dmat, const Eigen::MatrixXd &H) const
double	CombinedError (const Eigen::MatrixXd &err_alpha, const Eigen::MatrixXd &err_beta) const

Private Attributes
options	opt_alpha_
options	opt_beta_
AOOverlap *	S_ = nullptr
Logger *	log_ = nullptr
Eigen::MatrixXd	Sminusahalf
Index	nocclevels_alpha_ = 0
Index	nocclevels_beta_ = 0
std::vector< Eigen::MatrixXd >	mathist_alpha_
std::vector< Eigen::MatrixXd >	mathist_beta_
std::vector< Eigen::MatrixXd >	dmatHist_alpha_
std::vector< Eigen::MatrixXd >	dmatHist_beta_
std::vector< double >	totE_
DIIS	diis_
ADIIS	adiis_
double	diiserror_ = 1.0
double	maxerror_ = -1.0
Index	maxerrorindex_ = 0
bool	usedmixing_ = true

Detailed Description

Definition at line 37 of file uks_convergenceacc.h.

Member Typedef Documentation

◆ KSmode

using votca::xtp::UKSConvergenceAcc::KSmode = ConvergenceAcc::KSmode

Definition at line 40 of file uks_convergenceacc.h.

◆ options

using votca::xtp::UKSConvergenceAcc::options = ConvergenceAcc::options

Definition at line 39 of file uks_convergenceacc.h.

Member Function Documentation

◆ BuildErrorMatrix()

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::BuildErrorMatrix	(	const Eigen::MatrixXd &	dmat,
		const Eigen::MatrixXd &	H ) const

private

Definition at line 108 of file uks_convergenceacc.cc.

◆ CombinedError()

double votca::xtp::UKSConvergenceAcc::CombinedError	(	const Eigen::MatrixXd &	err_alpha,
		const Eigen::MatrixXd &	err_beta ) const

private

Definition at line 114 of file uks_convergenceacc.cc.

◆ Configure()

void votca::xtp::UKSConvergenceAcc::Configure	(	const options &	opt_alpha,
		const options &	opt_beta )

Definition at line 26 of file uks_convergenceacc.cc.

◆ DensityMatrix()

UKSConvergenceAcc::SpinDensity votca::xtp::UKSConvergenceAcc::DensityMatrix	(	const tools::EigenSystem &	MOs_alpha,
		const tools::EigenSystem &	MOs_beta ) const

Definition at line 77 of file uks_convergenceacc.cc.

◆ DensityMatrixGroundState_unres()

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::DensityMatrixGroundState_unres	(	const Eigen::MatrixXd &	MOs,
		Index	nocclevels ) const

private

Definition at line 68 of file uks_convergenceacc.cc.

◆ getDeltaE()

double votca::xtp::UKSConvergenceAcc::getDeltaE ( ) const

Definition at line 249 of file uks_convergenceacc.cc.

◆ getDIIsError()

double votca::xtp::UKSConvergenceAcc::getDIIsError ( ) const

inline

Definition at line 68 of file uks_convergenceacc.h.

◆ getUseMixing()

bool votca::xtp::UKSConvergenceAcc::getUseMixing ( ) const

inline

Definition at line 70 of file uks_convergenceacc.h.

◆ isConverged()

bool votca::xtp::UKSConvergenceAcc::isConverged ( ) const

Definition at line 256 of file uks_convergenceacc.cc.

◆ Iterate()

UKSConvergenceAcc::SpinDensity votca::xtp::UKSConvergenceAcc::Iterate	(	const SpinDensity &	dmat,
		SpinFock &	H,
		tools::EigenSystem &	MOs_alpha,
		tools::EigenSystem &	MOs_beta,
		double	totE )

Definition at line 120 of file uks_convergenceacc.cc.

◆ Levelshift()

void votca::xtp::UKSConvergenceAcc::Levelshift	(	Eigen::MatrixXd &	H,
		const Eigen::MatrixXd &	MOs_old,
		const options &	opt,
		Index	nocclevels ) const

private

Definition at line 88 of file uks_convergenceacc.cc.

◆ setLogger()

void votca::xtp::UKSConvergenceAcc::setLogger ( Logger * log )

Definition at line 39 of file uks_convergenceacc.cc.

◆ setOverlap()

void votca::xtp::UKSConvergenceAcc::setOverlap	(	AOOverlap &	S,
		double	etol )

Definition at line 41 of file uks_convergenceacc.cc.

◆ SolveFockmatrix()

tools::EigenSystem votca::xtp::UKSConvergenceAcc::SolveFockmatrix ( const Eigen::MatrixXd & H ) const

Definition at line 52 of file uks_convergenceacc.cc.

Member Data Documentation

◆ adiis_

ADIIS votca::xtp::UKSConvergenceAcc::adiis_

private

Definition at line 102 of file uks_convergenceacc.h.

◆ diis_

DIIS votca::xtp::UKSConvergenceAcc::diis_

private

Definition at line 101 of file uks_convergenceacc.h.

◆ diiserror_

double votca::xtp::UKSConvergenceAcc::diiserror_ = 1.0

private

Definition at line 104 of file uks_convergenceacc.h.

◆ dmatHist_alpha_

std::vector<Eigen::MatrixXd> votca::xtp::UKSConvergenceAcc::dmatHist_alpha_

private

Definition at line 97 of file uks_convergenceacc.h.

◆ dmatHist_beta_

std::vector<Eigen::MatrixXd> votca::xtp::UKSConvergenceAcc::dmatHist_beta_

private

Definition at line 98 of file uks_convergenceacc.h.

◆ log_

Logger* votca::xtp::UKSConvergenceAcc::log_ = nullptr

private

Definition at line 89 of file uks_convergenceacc.h.

◆ mathist_alpha_

std::vector<Eigen::MatrixXd> votca::xtp::UKSConvergenceAcc::mathist_alpha_

private

Definition at line 95 of file uks_convergenceacc.h.

◆ mathist_beta_

std::vector<Eigen::MatrixXd> votca::xtp::UKSConvergenceAcc::mathist_beta_

private

Definition at line 96 of file uks_convergenceacc.h.

◆ maxerror_

double votca::xtp::UKSConvergenceAcc::maxerror_ = -1.0

private

Definition at line 105 of file uks_convergenceacc.h.

◆ maxerrorindex_

Index votca::xtp::UKSConvergenceAcc::maxerrorindex_ = 0

private

Definition at line 106 of file uks_convergenceacc.h.

◆ nocclevels_alpha_

Index votca::xtp::UKSConvergenceAcc::nocclevels_alpha_ = 0

private

Definition at line 92 of file uks_convergenceacc.h.

◆ nocclevels_beta_

Index votca::xtp::UKSConvergenceAcc::nocclevels_beta_ = 0

private

Definition at line 93 of file uks_convergenceacc.h.

◆ opt_alpha_

options votca::xtp::UKSConvergenceAcc::opt_alpha_

private

Definition at line 85 of file uks_convergenceacc.h.

◆ opt_beta_

options votca::xtp::UKSConvergenceAcc::opt_beta_

private

Definition at line 86 of file uks_convergenceacc.h.

◆ S_

AOOverlap* votca::xtp::UKSConvergenceAcc::S_ = nullptr

private

Definition at line 88 of file uks_convergenceacc.h.

◆ Sminusahalf

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::Sminusahalf

private

Definition at line 90 of file uks_convergenceacc.h.

◆ totE_

std::vector<double> votca::xtp::UKSConvergenceAcc::totE_

private

Definition at line 99 of file uks_convergenceacc.h.

◆ usedmixing_

bool votca::xtp::UKSConvergenceAcc::usedmixing_ = true

private

Definition at line 107 of file uks_convergenceacc.h.

The documentation for this class was generated from the following files:

xtp/include/votca/xtp/uks_convergenceacc.h
xtp/src/libxtp/dftengine/uks_convergenceacc.cc

Classes

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ KSmode

◆ options

Member Function Documentation

◆ BuildErrorMatrix()

◆ CombinedError()

◆ Configure()

◆ DensityMatrix()

◆ DensityMatrixGroundState_unres()

◆ getDeltaE()

◆ getDIIsError()

◆ getUseMixing()

◆ isConverged()

◆ Iterate()

◆ Levelshift()

◆ setLogger()

◆ setOverlap()

◆ SolveFockmatrix()

Member Data Documentation

◆ adiis_

◆ diis_

◆ diiserror_

◆ dmatHist_alpha_

◆ dmatHist_beta_

◆ log_

◆ mathist_alpha_

◆ mathist_beta_

◆ maxerror_

◆ maxerrorindex_

◆ nocclevels_alpha_

◆ nocclevels_beta_

◆ opt_alpha_

◆ opt_beta_

◆ S_

◆ Sminusahalf

◆ totE_

◆ usedmixing_