sc::PsiSpinFreeRDMOne Class Reference
PsiSpinFreeRDMOne is a spin-free 1-RDM from a PsiWavefunction. More...
#include <chemistry/qc/psi/psirdm.h>
Inheritance diagram for sc::PsiSpinFreeRDMOne:
Public Member Functions | |
| PsiSpinFreeRDMOne (const Ref< KeyVal > &kv) | |
| A KeyVal constructor is used to generate a PsiRDMOne object from the input. More... | |
| PsiSpinFreeRDMOne (StateIn &si) | |
| PsiSpinFreeRDMOne (const Ref< PsiWavefunction > &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... | |
| Ref< OrbitalSpace > | orbs () const |
| the orbital space of spincase s in which the density is reported | |
| RefSymmSCMatrix | scmat () const |
| full density matrix, can be used for RDM of any rank | |
 Public Member Functions inherited from sc::SpinFreeRDM< One > | |
| SpinFreeRDM (const Ref< KeyVal > &kv) | |
| A KeyVal constructor is used to generate a SpinFreeRDM<R> object from the input. More... | |
| 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. More... | |
| virtual void | obsolete () |
| Marks all results as being out of date. More... | |
| Ref< Wavefunction > | wfn () const |
| the corresponding Wavefunction | |
| virtual void | compute () |
| Recompute at least the results that have compute true and are not already computed. More... | |
| 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 const Ref< DistArray4 > & | da4 () const |
| should only be used for R=2 More... | |
| virtual Ref< SpinFreeRDM< 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. 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::SpinFreeRDM< One > | |
| RefSymmSCMatrix | scmat_ |
| Ref< DistArray4 > | da4_ |
Detailed Description
PsiSpinFreeRDMOne is a spin-free 1-RDM from a PsiWavefunction.
Constructor & Destructor Documentation
◆ PsiSpinFreeRDMOne()
A KeyVal constructor is used to generate a PsiRDMOne object from the input.
The full list of keywords that are accepted is below.
| Keyword | Type | Default | Description |
wfn | PsiWavefunction | none | the PsiWavefunction object |
Member Function Documentation
◆ save_data_state()
|
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/psi/psirdm.h