Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Functions
PrincipalQuantumNumbers.cpp File Reference
#include "PrincipalQuantumNumbers.h"
#include <Utils/Geometry/ElementInfo.h>
#include <Utils/Geometry/ElementTypes.h>
#include <cassert>
Include dependency graph for PrincipalQuantumNumbers.cpp:

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.