Describes a simple the free-electron molecular orbital model that can be used to guess the lowest-energy orbital configuration. More...

Inheritance diagram for sc::FEMO:

Public Member Functions
	FEMO (int nalpha, int nbeta, const RefDiagSCMatrix &evalsa, const RefDiagSCMatrix &evalsb=0)
	Construct a FEMO state using the eigenvalues.

double	E () const
	returns the energy

int	nalpha () const
	returns the number of alpha electrons

int	nbeta () const
	returns the number of beta electrons

int	nalpha (int i) const
	returns the number of alpha electrons in irrep i

int	nbeta (int i) const
	returns the number of beta electrons in irrep i

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Additional Inherited Members
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Detailed Description

Describes a simple the free-electron molecular orbital model that can be used to guess the lowest-energy orbital configuration.

Constructor & Destructor Documentation

Construct a FEMO state using the eigenvalues.

If beta eigenvalues are not specified, alpha eigenvalues will be used for both spincases. The eigenvalues must be provided in blocked form.

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