Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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PrincipalQuantumNumbers.h
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1 
8 #ifndef SPARROW_PM6PRINCIPALQUANTUMNUMBERS_H
9 #define SPARROW_PM6PRINCIPALQUANTUMNUMBERS_H
10 
11 #include <Utils/Geometry/ElementTypes.h>
12 
13 namespace Scine {
14 namespace Sparrow {
15 
20 namespace nddo {
21 
22 enum class BasisFunctions { sp, spd };
23 
24 namespace PM6Elements {
25 
26 unsigned int getQuantumNumberForSOrbital(Utils::ElementType e);
27 
28 unsigned int getQuantumNumberForPOrbital(Utils::ElementType e);
29 
30 unsigned int getQuantumNumberForDOrbital(Utils::ElementType e);
31 
32 unsigned int getNumberOfAOs(Utils::ElementType e, BasisFunctions basisFunctions);
33 
34 unsigned int getNumberOneCenterTwoElectronIntegrals(Utils::ElementType e, BasisFunctions basisFunctions);
35 
36 double getCoreCharge(Utils::ElementType elementType);
37 
38 } // namespace PM6Elements
39 
40 } // namespace nddo
41 
42 } // namespace Sparrow
43 } // namespace Scine
44 #endif // SPARROW_PM6PRINCIPALQUANTUMNUMBERS_H