Public Member Functions | List of all members
psi::Gaussian94BasisSetParser Class Reference

Class for reading in basis sets formatted for Gaussian. More...

#include <basisset_parser.h>

Inheritance diagram for psi::Gaussian94BasisSetParser:

Public Member Functions

 Gaussian94BasisSetParser ()
 Gaussian94BasisSetParser (bool forced_puream)
virtual std::vector< ShellInfoparse (const std::string &symbol, const std::vector< std::string > &dataset)
- Public Member Functions inherited from psi::BasisSetParser
 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)

Additional Inherited Members

- Public Attributes inherited from psi::BasisSetParser
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 inherited from psi::BasisSetParser
std::string filename_

Detailed Description

Class for reading in basis sets formatted for Gaussian.

Constructor & Destructor Documentation

psi::Gaussian94BasisSetParser::Gaussian94BasisSetParser ( )
psi::Gaussian94BasisSetParser::Gaussian94BasisSetParser ( bool  forced_puream)

Member Function Documentation

std::vector< ShellInfo > psi::Gaussian94BasisSetParser::parse ( const std::string &  symbol,
const std::vector< std::string > &  dataset 

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

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

Implements psi::BasisSetParser.

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