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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.


Detailed Description

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


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


The documentation for this interface was generated from the following file:
Generated on Mon Jun 4 13:03:04 2007 for cca-chem-generic by  doxygen 1.3.9.1