votca::xtp::Esp2multipole Class Reference

#include <esp2multipole.h>

Collaboration diagram for votca::xtp::Esp2multipole:

Public Member Functions
	Esp2multipole (Logger &log)
std::string	Identify ()
void	Initialize (tools::Property &options)
StaticSegment	Extractingcharges (const Orbitals &orbitals) const
std::string	GetStateString () const

Private Member Functions
void	PrintDipoles (const Orbitals &orbitals, const StaticSegment &seg) const

Private Attributes
QMState	state_
std::string	method_
std::string	gridsize_
bool	use_mulliken_
bool	use_lowdin_
bool	use_CHELPG_
bool	do_svd_ = false
double	conditionnumber_
Logger &	log_
std::vector< std::pair< Index, Index > >	pairconstraint_
std::vector< QMFragment< double > >	regionconstraint_

Detailed Description

Definition at line 42 of file esp2multipole.h.

Constructor & Destructor Documentation

Esp2multipole()

votca::xtp::Esp2multipole::Esp2multipole ( Logger &  log )

inline

Definition at line 44 of file esp2multipole.h.

Member Function Documentation

Extractingcharges()

StaticSegment votca::xtp::Esp2multipole::Extractingcharges

(

const Orbitals &

orbitals

)

const

Definition at line 105 of file esp2multipole.cc.

GetStateString()

std::string votca::xtp::Esp2multipole::GetStateString ( ) const

inline

Definition at line 55 of file esp2multipole.h.

Identify()

std::string votca::xtp::Esp2multipole::Identify ( )

inline

Definition at line 49 of file esp2multipole.h.

Initialize()

void votca::xtp::Esp2multipole::Initialize

(

tools::Property &

options

)

Definition at line 34 of file esp2multipole.cc.

PrintDipoles()

void votca::xtp::Esp2multipole::PrintDipoles ( const Orbitals &  orbitals, const StaticSegment &  seg  ) const

private

Definition at line 85 of file esp2multipole.cc.

Member Data Documentation

conditionnumber_

double votca::xtp::Esp2multipole::conditionnumber_

private

Definition at line 67 of file esp2multipole.h.

do_svd_

bool votca::xtp::Esp2multipole::do_svd_ = false

private

Definition at line 66 of file esp2multipole.h.

gridsize_

std::string votca::xtp::Esp2multipole::gridsize_

private

Definition at line 62 of file esp2multipole.h.

log_

Logger& votca::xtp::Esp2multipole::log_

private

Definition at line 69 of file esp2multipole.h.

method_

std::string votca::xtp::Esp2multipole::method_

private

Definition at line 61 of file esp2multipole.h.

pairconstraint_

std::vector<std::pair<Index, Index> > votca::xtp::Esp2multipole::pairconstraint_

private

Definition at line 70 of file esp2multipole.h.

regionconstraint_

std::vector<QMFragment<double> > votca::xtp::Esp2multipole::regionconstraint_

private

Definition at line 75 of file esp2multipole.h.

state_

QMState votca::xtp::Esp2multipole::state_

private

Definition at line 60 of file esp2multipole.h.

use_CHELPG_

bool votca::xtp::Esp2multipole::use_CHELPG_

private

Definition at line 65 of file esp2multipole.h.

use_lowdin_

bool votca::xtp::Esp2multipole::use_lowdin_

private

Definition at line 64 of file esp2multipole.h.

use_mulliken_

bool votca::xtp::Esp2multipole::use_mulliken_

private

Definition at line 63 of file esp2multipole.h.

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

• xtp/include/votca/xtp/esp2multipole.h
• xtp/src/libxtp/esp2multipole.cc