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

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