votca::xtp::Espfit Class Reference

#include <espfit.h>

Collaboration diagram for votca::xtp::Espfit:

Public Member Functions
	Espfit (Logger &log)
void	setUseSVD (double conditionnumber)
void	setPairConstraint (std::vector< std::pair< Index, Index > > pairconstraint)
void	setRegionConstraint (std::vector< QMFragment< double > > regionconstraint)
StaticSegment	Fit2Density (const Orbitals &orbitals, const QMState &state, std::string gridsize)

Private Member Functions
void	EvalNuclearPotential (const QMMolecule &atoms, Grid &grid)
StaticSegment	FitPartialCharges (const Orbitals &orbitals, const Grid &grid, double netcharge)

Private Attributes
Logger &	log_
bool	do_svd_ = true
double	conditionnumber_ = 1e-8
std::vector< std::pair< Index, Index > >	pairconstraint_
std::vector< QMFragment< double > >	regionconstraint_

Detailed Description

Definition at line 40 of file espfit.h.

Constructor & Destructor Documentation

Espfit()

votca::xtp::Espfit::Espfit ( Logger &  log )

inline

Definition at line 42 of file espfit.h.

Member Function Documentation

EvalNuclearPotential()

void votca::xtp::Espfit::EvalNuclearPotential ( const QMMolecule &  atoms, Grid &  grid  )

private

Definition at line 105 of file espfit.cc.

Fit2Density()

StaticSegment votca::xtp::Espfit::Fit2Density	(	const Orbitals &	orbitals,
		const QMState &	state,
		std::string	gridsize
	)

Definition at line 35 of file espfit.cc.

FitPartialCharges()

StaticSegment votca::xtp::Espfit::FitPartialCharges ( const Orbitals &  orbitals, const Grid &  grid, double  netcharge  )

private

Definition at line 124 of file espfit.cc.

setPairConstraint()

void votca::xtp::Espfit::setPairConstraint ( std::vector< std::pair< Index, Index > >  pairconstraint )

inline

Definition at line 52 of file espfit.h.

setRegionConstraint()

void votca::xtp::Espfit::setRegionConstraint ( std::vector< QMFragment< double > >  regionconstraint )

inline

Definition at line 56 of file espfit.h.

setUseSVD()

void votca::xtp::Espfit::setUseSVD ( double  conditionnumber )

inline

Definition at line 47 of file espfit.h.

Member Data Documentation

conditionnumber_

double votca::xtp::Espfit::conditionnumber_ = 1e-8

private

Definition at line 66 of file espfit.h.

do_svd_

bool votca::xtp::Espfit::do_svd_ = true

private

Definition at line 65 of file espfit.h.

log_

Logger& votca::xtp::Espfit::log_

private

Definition at line 64 of file espfit.h.

pairconstraint_

std::vector<std::pair<Index, Index> > votca::xtp::Espfit::pairconstraint_

private

Definition at line 68 of file espfit.h.

regionconstraint_

std::vector<QMFragment<double> > votca::xtp::Espfit::regionconstraint_

private

Definition at line 74 of file espfit.h.

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

• xtp/include/votca/xtp/espfit.h
• xtp/src/libxtp/espfit.cc