Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::PM6DiatomicParameters Class Reference

#include <PM6DiatomicParameters.h>

Inheritance diagram for Scine::Sparrow::nddo::PM6DiatomicParameters:
Inheritance graph
Collaboration diagram for Scine::Sparrow::nddo::PM6DiatomicParameters:
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Public Member Functions

 PM6DiatomicParameters (Utils::ElementType e1=Utils::ElementType::none, Utils::ElementType e2=Utils::ElementType::none)
 
void setAlpha (double a)
 
double alpha () const
 
void setX (double x)
 
double x () const
 
- Public Member Functions inherited from Scine::Sparrow::nddo::DiatomicParameters
bool isValid () const
 
void setFirstElement (Utils::ElementType e)
 
void setSecondElement (Utils::ElementType e)
 
Utils::ElementType firstElement () const
 
Utils::ElementType secondElement () const
 

Detailed Description

Class for the storage of pairwise parameters in the PM6 method. (only those needed at runtime)

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