votca::xtp::IncrementalFockBuilder Class Reference

#include <IncrementalFockBuilder.h>

Collaboration diagram for votca::xtp::IncrementalFockBuilder:

Public Member Functions
	IncrementalFockBuilder (Logger &log, double start_threshold, Index fock_matrix_reset)
void	Configure (const Eigen::MatrixXd &dmat)
void	Start (Index iteration, double DiisError)
void	resetMatrices (Eigen::MatrixXd &J, Eigen::MatrixXd &K, const Eigen::MatrixXd &dmat)
const Eigen::MatrixXd &	getDmat_diff () const
void	UpdateCriteria (double DiisError, Index Iteration)
void	UpdateDmats (const Eigen::MatrixXd &dmat, double DiisError, Index Iteration)

Private Attributes
Logger &	log_
double	start_incremental_F_threshold_
Index	fock_matrix_reset_
Eigen::MatrixXd	Ddiff_
Eigen::MatrixXd	Dlast_
bool	reset_incremental_fock_formation_ = false
bool	incremental_Fbuild_started_ = false
double	next_reset_threshold_ = 0.0
Index	last_reset_iteration_ = 0

Detailed Description

Definition at line 30 of file IncrementalFockBuilder.h.

Constructor & Destructor Documentation

IncrementalFockBuilder()

votca::xtp::IncrementalFockBuilder::IncrementalFockBuilder ( Logger &  log, double  start_threshold, Index  fock_matrix_reset  )

inline

Definition at line 32 of file IncrementalFockBuilder.h.

Member Function Documentation

Configure()

void votca::xtp::IncrementalFockBuilder::Configure ( const Eigen::MatrixXd &  dmat )

inline

Definition at line 38 of file IncrementalFockBuilder.h.

getDmat_diff()

const Eigen::MatrixXd & votca::xtp::IncrementalFockBuilder::getDmat_diff ( ) const

inline

Definition at line 65 of file IncrementalFockBuilder.h.

resetMatrices()

void votca::xtp::IncrementalFockBuilder::resetMatrices ( Eigen::MatrixXd &  J, Eigen::MatrixXd &  K, const Eigen::MatrixXd &  dmat  )

inline

Definition at line 56 of file IncrementalFockBuilder.h.

Start()

void votca::xtp::IncrementalFockBuilder::Start ( Index  iteration, double  DiisError  )

inline

Definition at line 43 of file IncrementalFockBuilder.h.

UpdateCriteria()

void votca::xtp::IncrementalFockBuilder::UpdateCriteria ( double  DiisError, Index  Iteration  )

inline

Definition at line 67 of file IncrementalFockBuilder.h.

UpdateDmats()

void votca::xtp::IncrementalFockBuilder::UpdateDmats ( const Eigen::MatrixXd &  dmat, double  DiisError, Index  Iteration  )

inline

Definition at line 77 of file IncrementalFockBuilder.h.

Member Data Documentation

Ddiff_

Eigen::MatrixXd votca::xtp::IncrementalFockBuilder::Ddiff_

private

Definition at line 94 of file IncrementalFockBuilder.h.

Dlast_

Eigen::MatrixXd votca::xtp::IncrementalFockBuilder::Dlast_

private

Definition at line 95 of file IncrementalFockBuilder.h.

fock_matrix_reset_

Index votca::xtp::IncrementalFockBuilder::fock_matrix_reset_

private

Definition at line 91 of file IncrementalFockBuilder.h.

incremental_Fbuild_started_

bool votca::xtp::IncrementalFockBuilder::incremental_Fbuild_started_ = false

private

Definition at line 98 of file IncrementalFockBuilder.h.

last_reset_iteration_

Index votca::xtp::IncrementalFockBuilder::last_reset_iteration_ = 0

private

Definition at line 100 of file IncrementalFockBuilder.h.

log_

Logger& votca::xtp::IncrementalFockBuilder::log_

private

Definition at line 88 of file IncrementalFockBuilder.h.

next_reset_threshold_

double votca::xtp::IncrementalFockBuilder::next_reset_threshold_ = 0.0

private

Definition at line 99 of file IncrementalFockBuilder.h.

reset_incremental_fock_formation_

bool votca::xtp::IncrementalFockBuilder::reset_incremental_fock_formation_ = false

private

Definition at line 97 of file IncrementalFockBuilder.h.

start_incremental_F_threshold_

double votca::xtp::IncrementalFockBuilder::start_incremental_F_threshold_

private

Definition at line 89 of file IncrementalFockBuilder.h.

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

• xtp/include/votca/xtp/IncrementalFockBuilder.h