sc::FEMO Class Reference
Describes a simple the free-electron molecular orbital model that can be used to guess the lowest-energy orbital configuration. More...
#include <chemistry/qc/wfn/femo.h>
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 | |
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
| sc::FEMO::FEMO | ( | int | nalpha, | |
| int | nbeta, | |||
| const RefDiagSCMatrix & | evalsa, | |||
| const RefDiagSCMatrix & | evalsb = 0 | |||
| ) |
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:
- src/lib/chemistry/qc/wfn/femo.h