slymer::BasisShell Struct Reference

Store information on a shell of basis functions as it's being read. More...

Public Attributes
std::vector< double >	coeffs
	Expansion coefficient for each primitive.
std::vector< double >	exps
	Exponent for each primitive.
char	type
	Type of basis function.

Detailed Description

Store information on a shell of basis functions as it's being read.

Used when reading the basis functions.

Member Data Documentation

coeffs

std::vector<double> slymer::BasisShell::coeffs

Expansion coefficient for each primitive.

Referenced by slymer::operator<<(), and slymer::NWChem_Interface::read_basis_set().

exps

std::vector<double> slymer::BasisShell::exps

Exponent for each primitive.

Referenced by slymer::operator<<(), and slymer::NWChem_Interface::read_basis_set().

type

char slymer::BasisShell::type

Type of basis function.

Referenced by slymer::operator<<(), and slymer::NWChem_Interface::read_basis_set().

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

• NWChem.cc