BasisSetParser Class Reference

Parses the ab initio basis set from a basis set file. More...

#include <BasisSetParser.h>

Public Member Functions
	BasisSetParser (std::map< std::string, std::string > parameters)
std::map< std::string, std::vector< Shell > >	read_basis ()

Public Attributes
std::string	cart_bf
std::string	basis_file

Detailed Description

Parses the ab initio basis set from a basis set file.

The BasisSetParser class is used by the BasisSet class to read in an ab initio basis set. Basis sets augmented with extra sets of diffuse functions are typically used for CAP augmented calculations. We suggest downloading the basis set file from https://www.basissetexchange.org/ in Psi4 format, and then modifying the file to add the additional basis functions. Currently, the class only parses files in the Psi4 format.

Constructor & Destructor Documentation

BasisSetParser()

BasisSetParser::BasisSetParser

(

std::map< std::string, std::string >

parameters

)

Member Function Documentation

read_basis()

std::map<std::string,std::vector<Shell> > BasisSetParser::read_basis

(

)

Read in basis set from file.

Returns

Mapping of atomic symbol to a list of shells corresponding to that atom in the basis set.

Member Data Documentation

basis_file

std::string BasisSetParser::basis_file

String location of basis set file to be read

cart_bf

std::string BasisSetParser::cart_bf

String corresponding to which basis functions are cartesian/harmonic. For example, the string "spf" means that S,P, and F functions are Cartesian, while all other types are spherical harmonic.

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

• /home/runner/work/opencap/opencap/opencap/include/BasisSetParser.h