sc::ReadMolecularHessian(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

okay so bestie 💖, this is the sc::ReadMolecularHessian(3) page from the MPQC manual. Short version: it's a class that reads a molecular Hessian from a file, no cap. 🦋

✨ NAME ✨

sc::ReadMolecularHessian — ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file. 💅

🌸 SYNOPSIS 🌸

#include <hess.h>

Inherits sc::MolecularHessian. 🫶

💖 Public Member Functions 💖

  • ReadMolecularHessian (const Ref< KeyVal > &) — the ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian object from the input. 🎀
  • ReadMolecularHessian (StateIn &) — constructor from StateIn; the original doesn't add a description for this one, so don't come for me 😭.
  • 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 🛡️

  • char * filename_ — protected attribute, exactly as written. 🛡️

🧬 Additional Inherited Members 🧬

The original page has this heading but doesn't list any extra details under it, bestie. Just the heading. 💀

💅 Detailed Description 💅

ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file. iconic behavior, honestly 🌈

🧚 Constructor & Destructor Documentation 🧚

🧸 sc::ReadMolecularHessian::ReadMolecularHessian (const Ref< KeyVal > &)

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

The keyword table in the original has the columns Keyword, Type, Default, and Description. The one row is:

  • Keyword: filename
  • Type: string
  • Default: basename .hess
  • Description: The name of the file from which the hessian is read.

🔥 Member Function Documentation 🔥

💾 void sc::ReadMolecularHessian::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. 🤖

kisses from the MPQC source — version 2.3.1, dated Sun Oct 4 2020 — bye bestie 🫶💖

📦 where this page comes from