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_t > | get_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_t > | C |
Exponential contraction. | |
Friends | |
class | BasisSetLibrary |
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.