Psi4
Public Member Functions | Public Attributes | Protected Attributes | List of all members
psi::BasisSetParser Class Referenceabstract

Abstract class for parsing basis sets from a text file. More...

#include <basisset_parser.h>

Inheritance diagram for psi::BasisSetParser:
psi::Gaussian94BasisSetParser

Public Member Functions

 BasisSetParser ()
 
 BasisSetParser (bool forced_puream)
 
virtual ~BasisSetParser ()
 
std::vector< std::string > load_file (const std::string &filename, const std::string &basisname="")
 
std::vector< std::string > string_to_vector (const std::string &data)
 Take a multiline string and convert it to a vector of strings. More...
 
virtual std::vector< ShellInfoparse (const std::string &symbol, const std::string &dataset)
 
virtual std::vector< ShellInfoparse (const std::string &symbol, const std::vector< std::string > &dataset)=0
 

Public Attributes

bool force_puream_or_cartesian_
 If the parser needs to force spherical or cartesian (e.g., loading old guess) More...
 
bool forced_is_puream_
 Is the forced value to use puream? (Otherwise force Cartesian). More...
 

Protected Attributes

std::string filename_
 

Detailed Description

Abstract class for parsing basis sets from a text file.

Provides an interface for parsing basis sets from a text file.

Constructor & Destructor Documentation

psi::BasisSetParser::BasisSetParser ( )
psi::BasisSetParser::BasisSetParser ( bool  forced_puream)
psi::BasisSetParser::~BasisSetParser ( )
virtual

Member Function Documentation

std::vector< std::string > psi::BasisSetParser::load_file ( const std::string &  filename,
const std::string &  basisname = "" 
)

Load and return the file to be used by parse.

Parameters
basisnameIf specified only return only lines that pertain to that basis name. (for multi-basisset files) Otherwise return the entire file is basisname="".
virtual std::vector<ShellInfo> psi::BasisSetParser::parse ( const std::string &  symbol,
const std::string &  dataset 
)
inlinevirtual

Given a string, parse for the basis set needed for atom.

Parameters
symbolatom index to look for in basisset->molecule()
datasetdata set to look through
virtual std::vector<ShellInfo> psi::BasisSetParser::parse ( const std::string &  symbol,
const std::vector< std::string > &  dataset 
)
pure virtual

Given a string, parse for the basis set needed for atom.

Parameters
symbolatom index to look for in basisset->molecule()
datasetdata set to look through

Implemented in psi::Gaussian94BasisSetParser.

std::vector< std::string > psi::BasisSetParser::string_to_vector ( const std::string &  data)

Take a multiline string and convert it to a vector of strings.

Member Data Documentation

std::string psi::BasisSetParser::filename_
protected
bool psi::BasisSetParser::force_puream_or_cartesian_

If the parser needs to force spherical or cartesian (e.g., loading old guess)

bool psi::BasisSetParser::forced_is_puream_

Is the forced value to use puream? (Otherwise force Cartesian).


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