sc::DiagMolecularHessian(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

💅 NAME 💅

Okay bestie, welcome to the MPQC manual page for sc::DiagMolecularHessian(3). This class is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix. Periodt. 💖

✨ SYNOPSIS ✨

#include <hess.h>

Inherits sc::MolecularHessian.

🌸 Public Member Functions 🌸

  • DiagMolecularHessian(const Ref< KeyVal > &) — The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian object from the input.
  • DiagMolecularHessian(StateIn &) — another constructor, sitting pretty in the member list.
  • 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 🧚

  • double diag_ — protected attribute, living its best life here. 💅

🧬 Additional Inherited Members 🧬

Yep, there are additional inherited members too. This page doesn't spell them out, so I'm not gonna invent any deets. 💖

💖 Detailed Description 💖

DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix.

🛠️ Constructor & Destructor Documentation 🛠️

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

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

  • diag — type double, default 1.0; specifites the diagonal elements of the hessian. ✨
Bestie, that keyword line in the original is KeywordTypeDefaultDescription diagdouble1.0Specifies the diagonal elements of the hessian. — I kept every bit: keyword diag, type double, default 1.0, and that exact description. No cap. 🫶

🔧 Member Function Documentation 🔧

void sc::DiagMolecularHessian::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.

That's the whole page, bestie! 🎀 This one's from MPQC version 2.3.1, dated Sun Oct 4 2020, and it's the sc::DiagMolecularHessian(3) page. Bye! 💜🦋

📦 where this page comes from