sc::GuessMolecularHessian(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

💖 sc::GuessMolecularHessian 💖

okay so this is the MPQC manual page for sc::GuessMolecularHessian(3), and it's giving "I can guess your hessian from internal coordinates" energy. bestie, let's get into it. no cap.

🌸 NAME 🌸

sc::GuessMolecularHessian — GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.

✨ SYNOPSIS ✨

#include <hess.h>

Inherits sc::MolecularHessian.

🎀 Public Member Functions 🎀

  • GuessMolecularHessian (const Ref< KeyVal > &) — The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input.
  • GuessMolecularHessian (StateIn &) — this one is listed with just its signature, no extra description on the page. iykyk.
  • 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.
  • RefSymmSCMatrix cartesian_hessian () — Return the hessian in cartesian coordinates.

🦋 Protected Attributes 🦋

  • Ref< MolecularCoor > coor_ — the one protected attribute listed here. that's it, that's the whole list. slay.

👑 Additional Inherited Members 👑

there are extra inherited members, but this page just has the heading Additional Inherited Members and doesn't spell them out. so we're not gonna make stuff up, periodt. 💅

💜 Detailed Description 💜

GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.

🎀 Constructor & Destructor Documentation 🎀

sc::GuessMolecularHessian::GuessMolecularHessian (const Ref< KeyVal > &)

The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input. It reads the keywords below.

  • Keyword: coor
  • Type: MolecularCoor
  • Default: none
  • Description: This gives the MolecularCoor object that is used to generate the guess hessian. It does not have to be the same MolecularCoor object that is used to optimize the molecule.

🌈 Member Function Documentation 🌈

void sc::GuessMolecularHessian::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::MolecularHessian.

⭐ Author ⭐

Generated automatically by Doxygen for MPQC from the source code.

okay that's the whole page — MPQC version 2.3.1, dated Sun Oct 4 2020, manual page sc::GuessMolecularHessian(3). bye bestie 💅✨

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