RDMCumulant<R> is a reduced density matrix cumulant of rank R. More...
#include <chemistry/qc/wfn/rdm.h>
Public Member Functions | |
| RDMCumulant (const Ref< density_type > &density) | |
| RDMCumulant (StateIn &si) | |
| 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. | |
| void | obsolete () |
| Marks all results as being out of date. | |
| Ref< Wavefunction > | wfn () const |
| the corresponding Wavefunction | |
| void | compute () |
| Recompute at least the results that have compute true and are not already computed. | |
| Ref< density_type > | density () const |
| the corresponding Density | |
| 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 cumulant matrix | |
Protected Attributes | |
| RefSymmSCMatrix | scmat_ [__nspincases< R >::value] |
Detailed Description
template<Rank R>
class sc::RDMCumulant< R >
RDMCumulant<R> is a reduced density matrix cumulant of rank R.
- Parameters:
-
R Rank of the density
Member Function Documentation
| void sc::RDMCumulant< R >::compute | ( | ) | [inline, virtual] |
Recompute at least the results that have compute true and are not already computed.
This should only be called by Result's members.
Implements sc::Compute.
Reimplemented in sc::WfnRDMCumulantOne, and sc::OBWfnRDMCumulantTwo.
| void sc::RDMCumulant< R >::obsolete | ( | ) | [inline, virtual] |
Marks all results as being out of date.
Any subsequent access to results will cause Compute::compute() to be called.
Reimplemented from sc::Compute.
| void sc::RDMCumulant< R >::save_data_state | ( | StateOut & | ) | [inline, 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::SavableState.
Reimplemented in sc::WfnRDMCumulantOne, sc::OBWfnRDMCumulantTwo, and sc::PsiRDMCumulantTwo.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/wfn/rdm.h