sc::R12IntEval - R12IntEval is the top-level class which computes intermediates occuring in linear R12

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Version 2.3.1                                    Sun Oct 4 2020                                sc::R12IntEval(3)

sc::R12IntEval::R12IntEval(constRef<R12IntEvalInfo>&info,boolgbc=true,boolebc=true,LinearR12::ABSMethodabs_method=LinearR12::ABS_CABSPlus,LinearR12::StandardApproximationstdapprox=LinearR12::StdApprox_Ap,boolfollow_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.

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.

voidsc::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.

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

       #include <r12int_eval.h>

       Inherits sc::SavableState.

   PublicMemberFunctionsR12IntEval (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
       RefSCDimensiondim_oo_aa () const
       RefSCDimensiondim_oo_ab () const
       RefSCDimensiondim_oo_s () const
       RefSCDimensiondim_oo_t () const
       RefSCDimensiondim_vv_aa () const
       RefSCDimensiondim_vv_ab () const
       virtual void compute ()
           This function causes the intermediate matrices to be computed.
       RefSCMatrixV_aa ()
           Returns alpha-alpha block of the V intermediate matrix.
       RefSCMatrixX_aa ()
           Returns alpha-alpha block of the X intermediate matrix.
       RefSymmSCMatrixB_aa ()
           Returns alpha-alpha block of the B intermediate matrix.
       RefSCMatrixA_aa ()
           Returns alpha-alpha block of the A intermediate matrix. Returns 0 if EBC is assumed.
       RefSCMatrixAc_aa ()
           Returns alpha-alpha block of the A intermediate matrix. Returns 0 if EBC is assumed.
       RefSCMatrixT2_aa ()
           Returns alpha-alpha block of the MP2 T2 matrix. Returns 0 if EBC is assumed.
       RefSCMatrixV_ab ()
           Returns alpha-beta block of the V intermediate matrix.
       RefSCMatrixX_ab ()
           Returns alpha-beta block of the X intermediate matrix.
       RefSymmSCMatrixB_ab ()
           Returns alpha-beta block of the B intermediate matrix.
       RefSCMatrixA_ab ()
           Returns alpha-beta block of the A intermediate matrix. Returns 0 if EBC is assumed.
       RefSCMatrixAc_ab ()
           Returns alpha-beta block of the A intermediate matrix. Returns 0 if EBC is assumed.
       RefSCMatrixT2_ab ()
           Returns alpha-beta block of the MP2 T2 matrix. Returns 0 if EBC is assumed.
       RefSCVectoremp2_aa ()
           Returns alpha-alpha MP2 pair energies.
       RefSCVectoremp2_ab ()
           Returns alpha-beta MP2 pair energies.
       Ref< R12Amplitudes > amps ()
           Returns amplitudes of pair correlation functions.
       RefDiagSCMatrixevals () const

   AdditionalInheritedMembers