votca 2025.1-dev
 
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Public Member Functions | Private Member Functions | Private Attributes | List of all members
votca::xtp::Molden Class Reference

#include <molden.h>

Collaboration diagram for votca::xtp::Molden:
Collaboration graph
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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.

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