sc::R12IntEval Class Reference

R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories. More...

`#include <r12int_eval.h>`

Inheritance diagram for sc::R12IntEval:
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Collaboration diagram for sc::R12IntEval:
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## Public Member Functions

| R12IntEval (StateIn &)
| R12IntEval (const Ref< R12IntEvalInfo > &info, bool gbc=true, bool ebc=true, LinearR12::ABSMethod abs_method=LinearR12::ABS_CABSPlus, LinearR12::StandardApproximation stdapprox=LinearR12::StdApprox_Ap, bool follow_ks_ebcfree=false)
| Constructs R12IntEval. More...
void | save_data_state (StateOut &)
| 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 ()
void | include_mp1 (bool include_mp1)
void | set_debug (int debug)
void | set_dynamic (bool dynamic)
void | set_print_percent (double print_percent)
void | set_memory (size_t nbytes)
const bool | gbc () const
const bool | ebc () const
const LinearR12::StandardApproximation | stdapprox () const
bool | follow_ks_ebcfree () const
Ref< R12IntEvalInfo > | r12info () const
RefSCDimension | dim_oo_aa () const
RefSCDimension | dim_oo_ab () const
RefSCDimension | dim_oo_s () const
RefSCDimension | dim_oo_t () const
RefSCDimension | dim_vv_aa () const
RefSCDimension | dim_vv_ab () const
virtual void | compute ()
| This function causes the intermediate matrices to be computed.
RefSCMatrix | V_aa ()
| Returns alpha-alpha block of the V intermediate matrix.
RefSCMatrix | X_aa ()
| Returns alpha-alpha block of the X intermediate matrix.
RefSymmSCMatrix | B_aa ()
| Returns alpha-alpha block of the B intermediate matrix.
RefSCMatrix | A_aa ()
| Returns alpha-alpha block of the A intermediate matrix. Returns 0 if EBC is assumed.
RefSCMatrix | Ac_aa ()
| Returns alpha-alpha block of the A intermediate matrix. Returns 0 if EBC is assumed.
RefSCMatrix | T2_aa ()
| Returns alpha-alpha block of the MP2 T2 matrix. Returns 0 if EBC is assumed.
RefSCMatrix | V_ab ()
| Returns alpha-beta block of the V intermediate matrix.
RefSCMatrix | X_ab ()
| Returns alpha-beta block of the X intermediate matrix.
RefSymmSCMatrix | B_ab ()
| Returns alpha-beta block of the B intermediate matrix.
RefSCMatrix | A_ab ()
| Returns alpha-beta block of the A intermediate matrix. Returns 0 if EBC is assumed.
RefSCMatrix | Ac_ab ()
| Returns alpha-beta block of the A intermediate matrix. Returns 0 if EBC is assumed.
RefSCMatrix | T2_ab ()
| Returns alpha-beta block of the MP2 T2 matrix. Returns 0 if EBC is assumed.
RefSCVector | emp2_aa ()
| Returns alpha-alpha MP2 pair energies.
RefSCVector | emp2_ab ()
| Returns alpha-beta MP2 pair energies.
Ref< R12Amplitudes > | amps ()
| Returns amplitudes of pair correlation functions.
RefDiagSCMatrix | evals () 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 throw ()
| 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.
Public Member Functions inherited from sc::RefCount
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...
int | managed () const
| Return 1 if the object is managed. Otherwise return 0.
Public Member Functions inherited from sc::Identity
Identifier | identifier ()
| Return the Identifier for this argument. 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. More...
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...

## Detailed Description

R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories.

This class is used by all Wavefunction classes that implement linear R12 methods.

## Constructor & Destructor Documentation

sc::R12IntEval::R12IntEval | ( | const Ref< R12IntEvalInfo > & | info,
|  | bool | gbc = `true`,
|  | bool | ebc = `true`,
|  | LinearR12::ABSMethod | abs_method = `LinearR12::ABS_CABSPlus`,
|  | LinearR12::StandardApproximation | stdapprox = `LinearR12::StdApprox_Ap`,
|  | bool | follow_ks_ebcfree = `false`
| ) |  |

Constructs R12IntEval.

If follow_ks_ebcfree is true then follow formalism of Klopper and Samson to compute EBC-free MP2-R12 energy.

## Member Function Documentation

void sc::R12IntEval::save_data_state | ( | StateOut & |  | ) |

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:

- r12int_eval.h