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

NAME
       sc::R12IntEval -	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

   Additional Inherited	Members
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
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Sun Aug	30 2020		     sc::R12IntEval(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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