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.

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Detailed Description

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

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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

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

• chem-interface.java

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