MPQC  3.0.0-alpha
sc::ExternSpinFreeRDMTwo Class Reference

Reads 2-RDM from a text file. More...

#include <chemistry/qc/extern/moinfo.h>

Inheritance diagram for sc::ExternSpinFreeRDMTwo:
sc::SpinFreeRDM< Two > sc::Compute sc::SavableState sc::DescribedClass sc::RefCount

Public Member Functions

 ExternSpinFreeRDMTwo (const std::string &filename, const std::vector< unsigned int > &indexmap, const Ref< OrbitalSpace > &occ_orbs)
 this assumes that the file reports 2-rdm in the entire occupied space. More...
 
void obsolete ()
 cannot be obsoleted
 
void compute ()
 already computed
 
Ref< OrbitalSpaceorbs () const
 the orbital space of spincase s in which the density is reported
 
RefSymmSCMatrix scmat () const
 density matrix
 
const Ref< DistArray4 > & da4 () const
 density matrix in DistArray4 format
 
Ref< SpinFreeRDM< One > > rdm_m_1 () const
 RDM of rank decreased by 1.
 
- Public Member Functions inherited from sc::SpinFreeRDM< Two >
 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...
 
Ref< Wavefunctionwfn () const
 the corresponding Wavefunction
 
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
 
- 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...
 

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 &)
 
- Protected Attributes inherited from sc::SpinFreeRDM< Two >
RefSymmSCMatrix scmat_
 
Ref< DistArray4da4_
 

Detailed Description

Reads 2-RDM from a text file.

Constructor & Destructor Documentation

◆ ExternSpinFreeRDMTwo()

sc::ExternSpinFreeRDMTwo::ExternSpinFreeRDMTwo ( const std::string &  filename,
const std::vector< unsigned int > &  indexmap,
const Ref< OrbitalSpace > &  occ_orbs 
)

this assumes that the file reports 2-rdm in the entire occupied space.

act_occ_indexmap maps the indices assumed in the file to occupied MPQC orbs


The documentation for this class was generated from the following file:

Generated at Sun Jan 26 2020 23:24:05 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.