sc::PsiCLHF(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

💅 sc::PsiCLHF(3) — the MPQC manual, but make it cute

okay bestie, so this page lives in the MPQC manual, section 3, and it's all about sc::PsiCLHF. let's get into it ✨

🌸 NAME 🌸

sc::PsiCLHF — so like, PsiCLHF is a concrete implementation of a Psi RHF wave function. that's the whole vibe. 🫶

✨ SYNOPSIS ✨

first things first, you gotta pull it in:

#include <psiwfn.h>

and it Inherits sc::PsiSCF — yes, it's giving nepo baby but make it quantum chemistry 👑

🎀 Public Member Functions 🎀

  • PsiCLHF (const Ref< KeyVal > &) — constructor numero uno, takes a Ref< KeyVal >. 🔑
  • PsiCLHF (StateIn &) — constructor numero dos, takes a StateIn &. it's the "restore me from saved state" moment, iykyk.
  • void write_basic_input (int conv) — Writes out Psi input file entries specific to this PsiWavefunction. it's literally writing the glow-up notes for the input file.
  • int spin_polarized () — Return 1 if the alpha density is not equal to the beta density. if they're twins, bestie, you get not-1. that's the whole test. 💀
  • int gradient_implemented () const — yes it's const, yes it returns an int, no the original doesn't say what the int is. we don't guess here. 🙈
  • PsiSCF::RefType reftype () const — Returns the PsiSCF::RefType of this particular Psi SCF wave function. this is the "what kind of girl is she" function. 🔥

🦋 Protected Member Functions 🦋

  • void write_input (int conv) — Prepares a complete Psi input file. the input file is assumed to have been opened already — so like, don't come to her with an unopened file, she's not doing that for you. 🎀

🌈 Additional Inherited Members 🌈

yep, there's more where that came from — the full list of inherited members is documented up in sc::PsiSCF. this page is just the main character energy subset. 💅

👑 Detailed Description 👑

PsiCLHF is a concrete implementation of a Psi RHF wave function. that's it, that's the whole personality — and honestly? iconic. 🌟

💖 Member Function Documentation 💖

🌸 void sc::PsiCLHF::write_basic_input (int conv) [virtual] 🌸

Writes out Psi input file entries specific to this PsiWavefunction. The input file is assumed to have been opened.

Reimplemented from sc::PsiWavefunction. so she's out here doing her own version of the family recipe. 🧚

🍓 Author 🍓

Generated automatically by Doxygen for MPQC from the source code. not a human, not a vibe curator, just Doxygen doing its little robot thing. 🤖✨

aaaaand that's the page, bestie 🫶 Version 2.3.1 · Sun Oct 4 2020 — mwah, go read sc::PsiSCF for the inherited stuff, ilysm bye 💜

📦 where this page comes from