RDM<R> is a reduced density matrix of rank R. More...
#include <chemistry/qc/wfn/rdm.h>
Public Member Functions | |
| 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| Marks all results as being out of date.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. | |
 Public Member Functions inherited from sc::Compute | |
| virtual bool | throw_if_tolerance_exceeded () const |
| Public Member Functions inherited from sc::SavableState | |
| SavableState & | operator= (const SavableState &) |
| void | save_state (StateOut &) |
| Save the state of the object as specified by the StateOut object. | |
| void | save_object_state (StateOut &) |
| This can be used for saving state when the exact type of the object is known for both the save and the restore. | |
| virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. | |
| Public Member Functions inherited from sc::DescribedClass | |
| DescribedClass (const DescribedClass &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. | |
| const char * | class_name () const |
| Return the name of the object's exact type. | |
| int | class_version () const |
| Return the version of the class. | |
| virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. | |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. | |
| int | lock_ptr () const |
| Lock this object. | |
| int | unlock_ptr () const |
| Unlock this object. | |
| void | use_locks (bool inVal) |
| start and stop using locks on this object | |
| refcount_t | nreference () const |
| Return the reference count. | |
| refcount_t | reference () |
| Increment the reference count and return the new count. | |
| refcount_t | dereference () |
| Decrement the reference count and return the new count. | |
| int | managed () const |
| Return 1 if the object is managed. Otherwise return 0. | |
Protected Attributes | |
| RefSymmSCMatrix | scmat_ [__nspincases< R >::value] |
Additional Inherited Members | |
| Static Public Member Functions inherited from sc::SavableState | |
| static void | save_state (SavableState *s, StateOut &) |
| static SavableState * | restore_state (StateIn &si) |
| Restores objects saved with save_state. | |
| static SavableState * | key_restore_state (StateIn &si, const char *keyword) |
| Like restore_state, but keyword is used to override values while restoring. | |
| static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) |
| Protected Member Functions inherited from sc::Compute | |
| Protected Member Functions inherited from sc::SavableState | |
| SavableState (const SavableState &) | |
| SavableState (StateIn &) | |
| Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Detailed Description
class sc::RDM< R >
RDM<R> is a reduced density matrix of rank R.
- Template Parameters
-
R Rank of the density
Constructor & Destructor Documentation
◆ RDM()
A KeyVal constructor is used to generate a RDM<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 |
References sc::Ref< T >::pointer(), and sc::require_dynamic_cast().
Member Function Documentation
◆ compute()
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.
◆ cumulant()
|
virtual |
cumulant of rank R
Reimplemented in sc::OBWfnRDMTwo, and sc::PsiRDMTwo.
◆ obsolete()
Marks all results as being out of date.
Any subsequent access to results will cause Compute::compute() to be called.
Reimplemented from sc::Compute.
◆ orbs()
|
pure virtual |
the orbital space of spincase s in which the density is reported
Implemented in sc::OBWfnRDMOne, sc::OBWfnRDMTwo, sc::PsiRDMOne, and sc::PsiRDMTwo.
◆ rdm_m_1()
|
virtual |
RDM of rank decreased by 1.
Reimplemented in sc::OBWfnRDMTwo, and sc::PsiRDMTwo.
◆ save_data_state()
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.
References sc::SavableState::save_state().
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/wfn/rdm.h