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

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, 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'.

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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