RDM<R> is a reduced density matrix of rank R. More...
|RDM (const Ref< KeyVal > &kv)|
|A KeyVal constructor is used to generate a RDM<R> object from the input. |
|RDM (StateIn &si)|
|RDM (const Ref< Wavefunction > &wfn)|
|void||save_data_state (StateOut &so)|
|Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. |
|virtual void||obsolete ()|
|Marks all results as being out of date. |
|Ref< Wavefunction >||wfn () const|
|the corresponding Wavefunction |
|virtual void||compute ()|
|Recompute at least the results that have compute true and are not already computed. |
|virtual Ref< OrbitalSpace >||orbs (SpinCase1 s) const =0|
|the orbital space of spincase s in which the density is reported |
|virtual size_t||ndim (spincase spincase) const|
|bra/ket dimension |
|virtual const double *||obtain_block (spincase spin, size_t bra) const|
|returns the ket block for the given bra index |
|virtual void||release_block (spincase spin, size_t bra, double *) const|
|releases the ket block |
|virtual RefSymmSCMatrix||scmat (spincase spin) const|
|full density matrix |
|virtual Ref< RDMCumulant< R > >||cumulant () const|
|cumulant of rank R |
virtual Ref< RDM< static_cast|
< Rank >R-1) > >
|rdm_m_1 () const|
|RDM of rank decreased by 1. |
|RefSymmSCMatrix||scmat_ [__nspincases< R >::value]|
RDM<R> is a reduced density matrix of rank R.
|R||Rank of the density|
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::SavableState.