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Chemistry::QC::GaussianBasis::ShellInterface Interface Reference

The Shell interface provides primitive and contraction data for a guassian shell. More...

List of all members.

Public Member Functions

int get_n_contraction ()
 Get the number of contractions in the shell.
int get_n_primitive ()
 Get the number of primitives in the shell.
double get_contraction_coef (in int connum, in int expnum)
 Get the coefficient for an unnormalized primitive in a contraction.
double get_exponent (in int expnum)
 Get the exponent for a primitive.
int get_angular_momentum (in int connum)
 Get the angular momentum for a single contraction.
int get_max_angular_momentum ()
 Get the max angular momentum, considering all contractions in the shell.
AngularType get_contraction_angular_type (in int connum)
 Get the angular type for a single contraction.
AngularType get_angular_type ()
 Get the angular type.
void print_shell ()
 Print the shell data.


Detailed Description

The Shell interface provides primitive and contraction data for a guassian shell.


Member Function Documentation

int Chemistry::QC::GaussianBasis::ShellInterface::get_angular_momentum in int  connum  ) 
 

Get the angular momentum for a single contraction.

Parameters:
connum contraction id number
Returns:
angular momentum value

AngularType Chemistry::QC::GaussianBasis::ShellInterface::get_angular_type  ) 
 

Get the angular type.

Returns:
enum AngularType

AngularType Chemistry::QC::GaussianBasis::ShellInterface::get_contraction_angular_type in int  connum  ) 
 

Get the angular type for a single contraction.

Parameters:
connum contraction number
Returns:
enum AngularType

double Chemistry::QC::GaussianBasis::ShellInterface::get_contraction_coef in int  connum,
in int  expnum
 

Get the coefficient for an unnormalized primitive in a contraction.

Parameters:
connum contraction number
expnum primitive number
Returns:
contraction coefficient

double Chemistry::QC::GaussianBasis::ShellInterface::get_exponent in int  expnum  ) 
 

Get the exponent for a primitive.

Parameters:
expnum primitive id number
Returns:
exponent

int Chemistry::QC::GaussianBasis::ShellInterface::get_max_angular_momentum  ) 
 

Get the max angular momentum, considering all contractions in the shell.

Returns:
maximum angular momentum value

int Chemistry::QC::GaussianBasis::ShellInterface::get_n_contraction  ) 
 

Get the number of contractions in the shell.

Returns:
number of contractions

int Chemistry::QC::GaussianBasis::ShellInterface::get_n_primitive  ) 
 

Get the number of primitives in the shell.

Returns:
number of primitives


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