sc::PsiCCSD(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

💅 sc::PsiCCSD — the MPQC manual, bestie edition 🎀

okay so this is a page from the MPQC manual set, and it's all about sc::PsiCCSD. buckle up, it's actually not that deep, i promise 🫶

✨ NAME ✨

sc::PsiCCSD — PsiCCSD is a concrete implementation of Psi CCSD wave function. that's it, that's the vibe. 💖

🌸 SYNOPSIS 🌸

#include <psiwfn.h>

so like, first things first, you gotta include that header. no cap. 📎

Inherits sc::PsiWavefunction. yes she comes from a long line of wavefunction girlies, it's giving legacy 👑

🦋 Public Member Functions 🦋

  • PsiCCSD (const Ref< KeyVal > &) — one constructor, and it eats a Ref< KeyVal > &. that's the whole thing ✨
  • PsiCCSD (StateIn &) — the other constructor, this one takes a StateIn &. two ways in, pick your fighter 💅
  • void save_data_state (StateOut &) — saves the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. like, the exact same order, do not mess with the order, i'm serious 🙈
  • int spin_polarized () — returns 1 if the alpha density is not equal to the beta density. returns not-1 otherwise, obviously. lowkey obsessed with this little guy 🍓
  • int gradient_implemented () const — returns an int, it's const, and that's genuinely all the info this page gives us. iconic minimalism 💀

🧚 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 a closed file, bestie, she will not be opening it for you 😭 takes an int conv too, just so you know. 🎀

🌈 Additional Inherited Members 🌈

there's more stuff inherited, but it lives on other pages. this page is being mysterious about it and honestly? respect. 🫶

👑 Detailed Description 👑

PsiCCSD is a concrete implementation of Psi CCSD wave function. (yes, it's the same sentence as the NAME section. she said it once, she said it twice, and honestly she ate both times 🔥)

💜 Member Function Documentation 💜

⭐ void sc::PsiCCSD::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. like, mandatory, not optional, no skipping, fr fr 🚨

Reimplemented from sc::PsiWavefunction.

💖 Author 💖

Generated automatically by Doxygen for MPQC from the source code. not a human, a robot, and honestly the robot is doing great 💅✨

that's the whole page!! you made it!! 🎉🦋🌸 and just so we're clear on the paperwork: this is Version 2.3.1, dated Sun Oct 4 2020, and the manual is sc::PsiCCSD(3) — go forth and wavefunction responsibly, bestie 💖🎀👑

📦 where this page comes from