votca::xtp::GaussianWriter Class Reference

#include <gaussianwriter.h>

Collaboration diagram for votca::xtp::GaussianWriter:

Public Member Functions
	GaussianWriter (Logger &log)
	~GaussianWriter ()=default
void	WriteFile (const std::string &basename, const Orbitals &orbitals, const QMState state=QMState(QMStateType::statetype::Gstate, 0, false), bool diff2gs=false) const

Private Member Functions
Index	toGaussianL (L l) const
std::string	reorderedMOCoefficients (const Orbitals &orbitals) const
std::string	densityMatrixToString (const Orbitals &orbitals, const QMState &state, bool diff2gs) const

Private Attributes
Logger &	log_
std::array< Index, 49 >	gaussianMultipliers
std::array< Index, 49 >	gaussianOrder

Detailed Description

Definition at line 33 of file gaussianwriter.h.

Constructor & Destructor Documentation

GaussianWriter()

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

inline

Definition at line 35 of file gaussianwriter.h.

~GaussianWriter()

votca::xtp::GaussianWriter::~GaussianWriter ( )

default

Member Function Documentation

densityMatrixToString()

std::string votca::xtp::GaussianWriter::densityMatrixToString ( const Orbitals & orbitals, const QMState & state, bool diff2gs ) const

private

Definition at line 69 of file gaussianwriter.cc.

reorderedMOCoefficients()

std::string votca::xtp::GaussianWriter::reorderedMOCoefficients ( const Orbitals & orbitals ) const

private

Definition at line 45 of file gaussianwriter.cc.

toGaussianL()

Index votca::xtp::GaussianWriter::toGaussianL ( L l ) const

private

Definition at line 34 of file gaussianwriter.cc.

WriteFile()

void votca::xtp::GaussianWriter::WriteFile	(	const std::string &	basename,
		const Orbitals &	orbitals,
		const QMState	state = QMState(QMStateType::statetype::Gstate,                                               0, false),
		bool	diff2gs = false ) const

Definition at line 102 of file gaussianwriter.cc.

Member Data Documentation

gaussianMultipliers

std::array<Index, 49> votca::xtp::GaussianWriter::gaussianMultipliers

private

Definition at line 51 of file gaussianwriter.h.

gaussianOrder

std::array<Index, 49> votca::xtp::GaussianWriter::gaussianOrder

private

Initial value:

={{
            0, 
            1,-1,0, 
            0,1,-1,2,-2, 
            0,1,-1,2,-2,3,-3, 
            0,1,-1,2,-2,3,-3,4,-4, 
            0,1,-1,2,-2,3,-3,4,-4,5,-5, 
            0,1,-1,2,-2,3,-3,4,-4,5,-5,6,-6 
  }}

Definition at line 54 of file gaussianwriter.h.

log_

Logger& votca::xtp::GaussianWriter::log_

private

Definition at line 45 of file gaussianwriter.h.

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

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