votca::xtp::Molden Class Reference

#include <molden.h>

Collaboration diagram for votca::xtp::Molden:

Public Member Functions
	Molden (Logger &log)
	~Molden ()=default
void	WriteFile (const std::string &filename, const Orbitals &orbitals) const
void	setBasissetInfo (const std::string &basisset_name, const std::string &aux_basisset_name="")
void	parseMoldenFile (const std::string &filename, Orbitals &orbitals) const

Private Member Functions
void	writeAtoms (const Orbitals &orbitals, std::ofstream &outFile) const
void	writeMOs (const Orbitals &orbitals, std::ofstream &outFile) const
void	writeBasisSet (const Orbitals &orbitals, std::ofstream &outFile) const
std::string	readAtoms (QMMolecule &mol, const std::string &units, std::ifstream &input_file) const
std::string	readMOs (Orbitals &orbitals, std::ifstream &input_file) const
void	addBasissetInfo (Orbitals &orbitals) const

Private Attributes
Logger &	log_
std::array< Index, 49 >	multipliers_
std::array< Index, 49 >	reorderList_
std::string	basisset_name_ = ""
std::string	aux_basisset_name_ = ""

Detailed Description

Definition at line 33 of file molden.h.

Constructor & Destructor Documentation

Molden()

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

inline

Definition at line 35 of file molden.h.

~Molden()

votca::xtp::Molden::~Molden ( )

default

Member Function Documentation

addBasissetInfo()

void votca::xtp::Molden::addBasissetInfo ( Orbitals &  orbitals ) const

private

Definition at line 238 of file molden.cc.

parseMoldenFile()

void votca::xtp::Molden::parseMoldenFile	(	const std::string &	filename,
		Orbitals &	orbitals
	)		const

Definition at line 245 of file molden.cc.

readAtoms()

std::string votca::xtp::Molden::readAtoms ( QMMolecule &  mol, const std::string &  units, std::ifstream &  input_file  ) const

private

Definition at line 97 of file molden.cc.

readMOs()

std::string votca::xtp::Molden::readMOs ( Orbitals &  orbitals, std::ifstream &  input_file  ) const

private

Definition at line 130 of file molden.cc.

setBasissetInfo()

void votca::xtp::Molden::setBasissetInfo ( const std::string &  basisset_name, const std::string &  aux_basisset_name = ""  )

inline

Definition at line 41 of file molden.h.

writeAtoms()

void votca::xtp::Molden::writeAtoms ( const Orbitals &  orbitals, std::ofstream &  outFile  ) const

private

Definition at line 10 of file molden.cc.

writeBasisSet()

void votca::xtp::Molden::writeBasisSet ( const Orbitals &  orbitals, std::ofstream &  outFile  ) const

private

Definition at line 40 of file molden.cc.

WriteFile()

void votca::xtp::Molden::WriteFile	(	const std::string &	filename,
		const Orbitals &	orbitals
	)		const

Definition at line 64 of file molden.cc.

writeMOs()

void votca::xtp::Molden::writeMOs ( const Orbitals &  orbitals, std::ofstream &  outFile  ) const

private

Definition at line 20 of file molden.cc.

Member Data Documentation

aux_basisset_name_

std::string votca::xtp::Molden::aux_basisset_name_ = ""

private

Definition at line 73 of file molden.h.

basisset_name_

std::string votca::xtp::Molden::basisset_name_ = ""

private

Definition at line 72 of file molden.h.

log_

Logger& votca::xtp::Molden::log_

private

Definition at line 51 of file molden.h.

multipliers_

std::array<Index,49> votca::xtp::Molden::multipliers_

private

Initial value:

={{
            1, 
            1,1,1, 
            1,1,1,1,1, 
            -1,1,1,1,1,1,-1, 
            -1,-1,1,1,1,1,1,-1,-1, 
            -1,-1,-1,1,1,1,1,1,-1,-1,-1, 
            -1,-1,-1,-1,1,1,1,1,1,-1,-1,-1,-1 
            }}

Definition at line 53 of file molden.h.

reorderList_

std::array<Index, 49> votca::xtp::Molden::reorderList_

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 62 of file molden.h.

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

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