sc_R12IntEval - Man Page

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

Synopsis

#include <r12int_eval.h>

Inherits sc::SavableState.

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.
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.
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.
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.
virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object.
virtual 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.

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.
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.
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.

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.
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.

Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (const RefCount &)

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.

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC