votca::xtp::CubeFile_Writer Class Reference

#include <cubefile_writer.h>

Collaboration diagram for votca::xtp::CubeFile_Writer:

Public Member Functions
	CubeFile_Writer (Eigen::Array< Index, 3, 1 > steps, double padding, Logger &log)
void	WriteFile (const std::string &filename, const Orbitals &orb, QMState state, bool dostateonly) const

Private Member Functions
std::vector< std::vector< double > >	CalculateValues (const Orbitals &orb, QMState state, bool dostateonly, const Regular_Grid &grid) const

Private Attributes
Eigen::Array< Index, 3, 1 >	steps_
double	padding_
Logger &	log_

Detailed Description

Definition at line 35 of file cubefile_writer.h.

Constructor & Destructor Documentation

CubeFile_Writer()

votca::xtp::CubeFile_Writer::CubeFile_Writer ( Eigen::Array< Index, 3, 1 >  steps, double  padding, Logger &  log  )

inline

Definition at line 38 of file cubefile_writer.h.

Member Function Documentation

CalculateValues()

std::vector< std::vector< double > > votca::xtp::CubeFile_Writer::CalculateValues ( const Orbitals &  orb, QMState  state, bool  dostateonly, const Regular_Grid &  grid  ) const

private

Definition at line 29 of file cubefile_writer.cc.

WriteFile()

void votca::xtp::CubeFile_Writer::WriteFile	(	const std::string &	filename,
		const Orbitals &	orb,
		QMState	state,
		bool	dostateonly
	)		const

Definition at line 73 of file cubefile_writer.cc.

Member Data Documentation

log_

Logger& votca::xtp::CubeFile_Writer::log_

private

Definition at line 51 of file cubefile_writer.h.

padding_

double votca::xtp::CubeFile_Writer::padding_

private

Definition at line 50 of file cubefile_writer.h.

steps_

Eigen::Array<Index, 3, 1> votca::xtp::CubeFile_Writer::steps_

private

Definition at line 49 of file cubefile_writer.h.

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

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