sc::HCoreWfn(3) MPQC sc::HCoreWfn(3)NAME
sc::HCoreWfn -
SYNOPSIS
Inherits sc::OneBodyWavefunction.
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.
Additional Inherited Members
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.
Author
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Version 2.3.1 Fri Feb 19 2016 sc::HCoreWfn(3)
