MPQC
3.0.0-alpha
|
OBWfnRDMCumulantTwo is the cumulant of OBWfnRDMTwo. More...
#include <chemistry/qc/wfn/rdm.h>
Public Member Functions | |
OBWfnRDMCumulantTwo (const Ref< OBWfnRDMTwo > &density) | |
OBWfnRDMCumulantTwo (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. More... | |
void | compute () |
Recompute at least the results that have compute true and are not already computed. More... | |
const double * | obtain_block (SpinCase2 spin, size_t bra) const |
void | release_block (SpinCase2, size_t bra, double *) const |
RefSymmSCMatrix | scmat (SpinCase2 spincase) const |
Public Member Functions inherited from sc::RDMCumulant< Two > | |
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. More... | |
void | obsolete () |
Marks all results as being out of date. More... | |
Ref< Wavefunction > | wfn () const |
the corresponding Wavefunction | |
void | compute () |
Recompute at least the results that have compute true and are not already computed. More... | |
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 | |
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. 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 &) | |
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. 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< DescribedClass > | ref () |
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... | |
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. More... | |
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::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 &) | |
RefCount & | operator= (const RefCount &) |
Protected Attributes inherited from sc::RDMCumulant< Two > | |
RefSymmSCMatrix | scmat_ [__nspincases< R >::value] |
OBWfnRDMCumulantTwo is the cumulant of OBWfnRDMTwo.
|
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.
|
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.