MPQC  3.0.0-alpha
sc::RDM< R > Class Template Referenceabstract

RDM<R> is a reduced density matrix of rank R. More...

#include <chemistry/qc/wfn/rdm.h>

Inheritance diagram for sc::RDM< R >:
sc::Compute sc::SavableState sc::DescribedClass sc::RefCount

Public Member Functions

 RDM (const Ref< KeyVal > &kv)
 A KeyVal constructor is used to generate a RDM<R> object from the input. More...
 
 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. More...
 
virtual void obsolete ()
 Marks all results as being out of date. More...
 
Ref< Wavefunctionwfn () const
 the corresponding Wavefunction
 
virtual void compute ()
 Recompute at least the results that have compute true and are not already computed. More...
 
virtual Ref< OrbitalSpaceorbs (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
SavableStateoperator= (const SavableState &)
 
void save_state (StateOut &)
 Save the state of the object as specified by the StateOut object. More...
 
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. More...
 
virtual void save_vbase_state (StateOut &)
 Save the virtual bases for the object. More...
 
- Public Member Functions inherited from sc::DescribedClass
 DescribedClass (const DescribedClass &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_desc () const MPQC__NOEXCEPT
 This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
 
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< DescribedClassref ()
 Return this object wrapped up in a Ref smart pointer. More...
 
- 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. More...
 
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
 
void unmanage ()
 Turn off the reference counting mechanism for this object. More...
 

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 SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)
 
- 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. More...
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Detailed Description

template<Rank R>
class sc::RDM< R >

RDM<R> is a reduced density matrix of rank R.

Template Parameters
RRank of the density

Constructor & Destructor Documentation

◆ RDM()

template<Rank R>
sc::RDM< R >::RDM ( const Ref< KeyVal > &  kv)
inline

A KeyVal constructor is used to generate a RDM<R> object from the input.

The full list of keywords that are accepted is below.

KeywordTypeDefault

Description

wfnWavefunctionnone

the Wavefunction object

Member Function Documentation

◆ compute()

template<Rank R>
virtual void sc::RDM< R >::compute ( )
inlinevirtual

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.

◆ obsolete()

template<Rank R>
virtual void sc::RDM< R >::obsolete ( )
inlinevirtual

Marks all results as being out of date.

Any subsequent access to results will cause Compute::compute() to be called.

Reimplemented from sc::Compute.

◆ save_data_state()

template<Rank R>
void sc::RDM< R >::save_data_state ( StateOut )
inlinevirtual

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:

Generated at Sun Jan 26 2020 23:24:10 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.