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FunctionShell Class Reference

System default location for basis sets. More...

#include <basislibrary.h>

Public Member Functions

 FunctionShell (int am=-1)
 Construct a shell with angular momentum am.
 
 FunctionShell (int am, const std::vector< contr_t > &c)
 Construct a shell with angular momentum am and given contraction.
 
 ~FunctionShell ()
 Destructor.
 
void add_exponent (double C, double z)
 Add exponent into contraction.
 
bool operator< (const FunctionShell &rhs) const
 Comparison operator for ordering in decreasing angular momentum and exponent.
 
int get_am () const
 Get angular momentum.
 
std::vector< contr_tget_contr () const
 Get contraction coefficients.
 
void sort ()
 Sort exponents in decreasing order.
 
void normalize ()
 Normalize coefficients.
 
void print () const
 Print out info.
 

Private Attributes

int am
 Angular momentum.
 
std::vector< contr_tC
 Exponential contraction.
 

Friends

class BasisSetLibrary
 

Detailed Description

System default location for basis sets.

A shell of functions

This class defines a shell of functions of the same angular momentum, used in the ElementBasisSet class.

Author
Susi Lehtola
Date
2011/05/08 17:10

The documentation for this class was generated from the following files: