Chemistry::QC::GaussianBasis::MolecularInterface Interface Reference

The Molecular interface provides atomic basis data for a molecular gaussian basis set. More...

List of all members.

Public Member Functions
string	get_label ()
	Get the user specified name.
long	get_n_basis ()
	Get the number of basis functions.
long	get_n_shell ()
	Get the number of shells.
int	get_max_angular_momentum ()
	Get the max angular momentum for any contraction in the basis set.
AngularType	get_angular_type ()
	Get the angular type.
AtomicInterface	get_atomic (in long atomnum)
	Get an atomic basis set.
MoleculeInterface	get_molecule ()
	Get the molecule.
void	print_molecular ()
	Print the molecular basis data.

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Detailed Description

The Molecular interface provides atomic basis data for a molecular gaussian basis set.

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Member Function Documentation

AngularType Chemistry::QC::GaussianBasis::MolecularInterface::get_angular_type (   )

Get the angular type. Returns: enum AngularType

AtomicInterface Chemistry::QC::GaussianBasis::MolecularInterface::get_atomic (  in long  atomnum  )

Get an atomic basis set. Parameters: atomnum  atom number Returns: Atomic

string Chemistry::QC::GaussianBasis::MolecularInterface::get_label (   )

Get the user specified name. Returns: name

int Chemistry::QC::GaussianBasis::MolecularInterface::get_max_angular_momentum (   )

Get the max angular momentum for any contraction in the basis set. Returns: max angular momentum

MoleculeInterface Chemistry::QC::GaussianBasis::MolecularInterface::get_molecule (   )

Get the molecule. Returns: Molecule

long Chemistry::QC::GaussianBasis::MolecularInterface::get_n_basis (   )

Get the number of basis functions. Returns: number of functions

long Chemistry::QC::GaussianBasis::MolecularInterface::get_n_shell (   )

Get the number of shells. Returns: number of shells

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

• chem-interface.java

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