PrincipalQuantumNumbers.h File Reference

#include <Utils/Geometry/ElementTypes.h>

Include dependency graph for PrincipalQuantumNumbers.h:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Enumerations
enum	BasisFunctions { sp, spd }

Functions
unsigned int	Scine::Sparrow::nddo::PM6Elements::getQuantumNumberForSOrbital (Utils::ElementType e)
unsigned int	Scine::Sparrow::nddo::PM6Elements::getQuantumNumberForPOrbital (Utils::ElementType e)
unsigned int	Scine::Sparrow::nddo::PM6Elements::getQuantumNumberForDOrbital (Utils::ElementType e)
unsigned int	Scine::Sparrow::nddo::PM6Elements::getNumberOfAOs (Utils::ElementType e, BasisFunctions basisFunctions)
unsigned int	Scine::Sparrow::nddo::PM6Elements::getNumberOneCenterTwoElectronIntegrals (Utils::ElementType e, BasisFunctions basisFunctions)
double	Scine::Sparrow::nddo::PM6Elements::getCoreCharge (Utils::ElementType elementType)

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.

Functions for NDDO-specific values concerning the elements.