sc::HCoreWfn Class Reference
Inheritance diagram for sc::HCoreWfn:
Public Member Functions | |
| HCoreWfn (StateIn &) | |
| HCoreWfn (const Ref< KeyVal > &) | |
| void | save_data_state (StateOut &) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
| double | occupation (int irrep, int vectornum) |
| Returns the occupation. | |
| RefSCMatrix | oso_eigenvectors () |
| Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix. | |
| RefDiagSCMatrix | eigenvalues () |
| Returns the MO basis eigenvalues. | |
| RefSymmSCMatrix | density () |
| Returns the SO density. | |
| int | spin_polarized () |
| Return 1 if the alpha density is not equal to the beta density. | |
| int | spin_unrestricted () |
| Return 1 if the alpha orbitals are not equal to the beta orbitals. | |
| int | value_implemented () const |
| Information about the availability of values, gradients, and hessians. | |
Member Function Documentation
| RefDiagSCMatrix sc::HCoreWfn::eigenvalues | ( | ) | [virtual] |
Returns the MO basis eigenvalues.
Implements sc::OneBodyWavefunction.
| double sc::HCoreWfn::occupation | ( | int | irrep, | |
| int | vectornum | |||
| ) | [virtual] |
Returns the occupation.
The irreducible representation and the vector number within that representation are given as arguments.
Implements sc::OneBodyWavefunction.
| RefSCMatrix sc::HCoreWfn::oso_eigenvectors | ( | ) | [virtual] |
Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
Implements sc::OneBodyWavefunction.
| void sc::HCoreWfn::save_data_state | ( | StateOut & | ) | [virtual] |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::OneBodyWavefunction.
| int sc::HCoreWfn::value_implemented | ( | ) | const [virtual] |
Information about the availability of values, gradients, and hessians.
Reimplemented from sc::Function.
The documentation for this class was generated from the following file: