MolSys::structure Class Reference

#include <cartesius.h>

List of all members.

Public Methods

 structure (void)
 ~structure (void)
void AddGroup (int NumberOfElectrons,\int SpinMultiplicity,\string Treatment,\vector< atom * > Touches,\vector< oes * > subspace)
void AddAtomBasis (atombasistype model, atom *pAtom)
void AddShell (int n, atom *pAtom)
void AddSubshell (int n, int l, atom *pAtom)
cao * GetpCAO (int n, int l, int m, atom *pAtom)

Public Attributes

int SpinMultiplicity
int NumberOfAtomicOrbitals
vector< cao * > pAOBasis
vector< group * > pGroups
double Energy

Constructor & Destructor Documentation

MolSys::structure::structure( void  ) 
 

MolSys::structure::~structure( void  ) 
 

Member Function Documentation

void MolSys::structure::AddGroup( int   NumberOfElectrons,
\int   SpinMultiplicity,
\string   Treatment,
\vector< atom * >   Touches,
\vector< oes * >   subspace
) 
 

void MolSys::structure::AddAtomBasis( atombasistype   model,
atom *   pAtom
) 
 

void MolSys::structure::AddShell( int   n,
atom *   pAtom
) 
 

void MolSys::structure::AddSubshell( int   n,
int   l,
atom *   pAtom
) 
 

cao * MolSys::structure::GetpCAO( int   n,
int   l,
int   m,
atom *   pAtom
) 
 

Member Data Documentation

int MolSys::structure::SpinMultiplicity
 

int MolSys::structure::NumberOfAtomicOrbitals
 

vector<cao*> MolSys::structure::pAOBasis
 

vector<group*> MolSys::structure::pGroups
 

double MolSys::structure::Energy
 

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