sc_R12IntEval man page

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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Info

Fri May 6 2016 Version 2.3.1 MPQC