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sc::R12IntEval(3)		      MPQC		       sc::R12IntEval(3)

NAME
     sc::R12IntEval  - R12IntEval is the top-level class which computes interme-
     diates 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, Lin-
	 earR12::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 as-
	 sumed.
     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 as-
	 sumed.
     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	*object-
	 name, 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  =  Lin-
     earR12::ABS_CABSPlus,  LinearR12::StandardApproximation  stdapprox  =  Lin-
     earR12::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
     Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1			 Thu Sep 3 2026 	       sc::R12IntEval(3)
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