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

Constructs R12IntEval.

If follow_ks_ebcfree is true then follow formalism of Klopper and Samson to compute EBC-free MP2-R12 energy.

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.