sc::R12IntEval Class Reference

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

#include <r12int_eval.h>

Inheritance diagram for sc::R12IntEval:

sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

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< R12IntEvalInfor12info () 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< R12Amplitudesamps ()
 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,
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.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:53 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.