sc::R12IntEval(3)

💅 sc::R12IntEval — top-level R12 intermediate icon 👑

Okay bestie, this is the manual page for sc::R12IntEval(3), and it's literally the top-level class for computing intermediates that occur in linear R12 theories. Manual name folded in near the top? Done. Let's get into it. 🫶

✨ 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 &) — the original gives no extra prose for this overload, just the signature. 💅
• 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 () — signature only in the original. 🫶
• void include_mp1 (bool include_mp1) — signature only in the original.
• void set_debug (int debug) — signature only in the original.
• void set_dynamic (bool dynamic) — signature only in the original.
• void set_print_percent (double print_percent) — signature only in the original.
• void set_memory (size_t nbytes) — signature only in the original.
• const bool gbc () const — signature only in the original.
• const bool ebc () const — signature only in the original.
• const LinearR12::StandardApproximation stdapprox () const — signature only in the original.
• bool follow_ks_ebcfree () const — signature only in the original.
• Ref< R12IntEvalInfo > r12info () const — signature only in the original.
• RefSCDimension dim_oo_aa () const — signature only in the original.
• RefSCDimension dim_oo_ab () const — signature only in the original.
• RefSCDimension dim_oo_s () const — signature only in the original.
• RefSCDimension dim_oo_t () const — signature only in the original.
• RefSCDimension dim_vv_aa () const — signature only in the original.
• RefSCDimension dim_vv_ab () const — signature only in the original.
• 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 — no prose in the original, just the signature. Respect it. 💅

🎀 Additional Inherited Members 🎀

The original page puts this heading here and doesn't list extra members under it on this page. That's the whole tea. 🍵

💖 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 👑

Generated automatically by Doxygen for MPQC from the source code.

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Later, bestie! 💖 This was sc::R12IntEval(3) from MPQC, version 2.3.1, dated Sun Oct 4 2020. Footer energy: mentioned, slayed, done. 🎀💅