SpinFreeRDM<R> is a spin-free reduced density matrix of rank R. More...
#include <chemistry/qc/wfn/rdm.h>
Public Member Functions | |
| SpinFreeRDM (const Ref< KeyVal > &kv) | |
| A KeyVal constructor is used to generate a SpinFreeRDM<R> object from the input. | |
| SpinFreeRDM (StateIn &si) | |
| SpinFreeRDM (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| Marks all results as being out of date.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 () const =0 |
| the orbital space of spincase s in which the density is reported | |
| virtual size_t | ndim () 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 () const |
| full density matrix, can be used for RDM of any rank | |
| virtual const Ref< DistArray4 > & | da4 () const |
| should only be used for R=2 | |
|
virtual Ref< SpinFreeRDM < static_cast< Rank >R-1) > > | rdm_m_1 () const |
| RDM of rank decreased by 1. | |
Protected Attributes | |
| RefSymmSCMatrix | scmat_ |
| Ref< DistArray4 > | da4_ |
Detailed Description
template<Rank R>
class sc::SpinFreeRDM< R >
SpinFreeRDM<R> is a spin-free reduced density matrix of rank R.
- Template Parameters:
-
R Rank of the density
Constructor & Destructor Documentation
| sc::SpinFreeRDM< R >::SpinFreeRDM | ( | const Ref< KeyVal > & | kv | ) | [inline] |
A KeyVal constructor is used to generate a SpinFreeRDM<R> object from the input.
The full list of keywords that are accepted is below.
| Keyword | Type | Default | Description |
wfn | Wavefunction | none | the Wavefunction object |
Member Function Documentation
| virtual void sc::SpinFreeRDM< 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::ExternSpinFreeRDMTwo, and sc::ExternSpinFreeRDMOne.
| virtual const Ref<DistArray4>& sc::SpinFreeRDM< R >::da4 | ( | ) | const [virtual] |
should only be used for R=2
- Returns:
- DistArray4 object that contains RDM2
Reimplemented in sc::ExternSpinFreeRDMTwo.
| virtual void sc::SpinFreeRDM< 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.
Reimplemented in sc::ExternSpinFreeRDMTwo, and sc::ExternSpinFreeRDMOne.
| void sc::SpinFreeRDM< 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.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/wfn/rdm.h