sc::R12Amplitudes(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

🎀 NAME 🎀

okay so bestie, welcome to sc::R12Amplitudes(3) 💖 — R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function. That’s her whole main-character job, no cap. ✨

🌸 SYNOPSIS 🌸

#include <r12_amps.h>

Inherits sc::RefCount.

🌟 Public Member Functions 🌟

  • R12Amplitudes (const RefSCMatrix &T2_aa, const RefSCMatrix &T2_ab, const RefSCMatrix &Rvv_aa, const RefSCMatrix &Rvv_ab, const RefSCMatrix &Roo_aa, const RefSCMatrix &Roo_ab, const RefSCMatrix &Rvo_aa, const RefSCMatrix &Rvo_ab, const RefSCMatrix &Rxo_aa, const RefSCMatrix &Rxo_ab) — the constructor, taking all those matrix besties exactly as listed. 💅
  • const RefSCMatrix T2_aa () const — hands back T2_aa. 🫶
  • const RefSCMatrix T2_ab () const — hands back T2_ab. 🫶
  • const RefSCMatrix Rvv_aa () const — hands back Rvv_aa. 🫶
  • const RefSCMatrix Rvv_ab () const — hands back Rvv_ab. 🫶
  • const RefSCMatrix Roo_aa () const — hands back Roo_aa. 🫶
  • const RefSCMatrix Roo_ab () const — hands back Roo_ab. 🫶
  • const RefSCMatrix Rvo_aa () const — hands back Rvo_aa. 🫶
  • const RefSCMatrix Rvo_ab () const — hands back Rvo_ab. 🫶
  • const RefSCMatrix Rxo_aa () const — hands back Rxo_aa. 🫶
  • const RefSCMatrix Rxo_ab () const — hands back Rxo_ab. 🫶

🫶 Additional Inherited Members 🫶

This heading is literally just hanging out here — no extra inherited members are listed on this page. The inherited sc::RefCount vibe from above is doing the work. 💅

🔍 Detailed Description 🔍

okay so the actual tea: R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function. That’s the whole ICONIC job. ✨

The first-order wave function terms which result from linear R12 terms are:

Fij (1)  = Ckl ij  ( r12  |kl> - 0.5 rab kl  |ab> - 0.5 rmn kl |mn> - ram kl  |am> - ra'm kl  |a'm> )

where C are optimal first-order coefficients and r are antisymmetrized integrals over r12 operator. Indices a, b are virtual MOs; m,n are occupied MOs; i, j, k, l are active occupied MOs, a' is an RI basis index. 🧚💜

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code. Slay, automation. 🤖💖

This page is serving MPQC version 2.3.1, dated Sun Oct 4 2020 — bye bestie, go read those amplitudes! 💅✨🦋

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