sc::CartMolecularCoor(3)

💅 sc::CartMolecularCoor(3) — MPQC, bestie 💅

okay so this is the manual page for sc::CartMolecularCoor(3) in the MPQC manual, and it is lowkey giving coordinate-class main character energy. Let’s get into it 💖

✨ NAME ✨

sc::CartMolecularCoor — the CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations. periodt. 💅

🦋 SYNOPSIS 🦋

#include <coor.h>

Inherits sc::MolecularCoor.

🎀 Public Member Functions 🎀

• CartMolecularCoor (Ref< Molecule > &mol) — constructor with Ref< Molecule > &mol.
• CartMolecularCoor (StateIn &) — constructor with StateIn &.
• CartMolecularCoor (const Ref< KeyVal > &) — the KeyVal constructor.
• 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.
• virtual RefSCDimension dim () — these implement the virtual functions inherited from MolecularCoor.
• virtual int to_cartesian (const Ref< Molecule > &, const RefSCVector &internal) — listed with no extra description on the page, bestie 🫶
• virtual int to_internal (RefSCVector &internal) — fill in the vector internal with the current internal coordinates.
• virtual int to_cartesian (RefSCVector &cartesian, RefSCVector &internal) — convert the internal coordinate gradients in internal to Cartesian coordinates and copy these Cartesian coordinate gradients to cartesian.
• virtual int to_internal (RefSCVector &internal, RefSCVector &cartesian) — convert the Cartesian coordinate gradients in cartesian to internal coordinates and copy these internal coordinate gradients to internal.
• virtual int to_cartesian (RefSymmSCMatrix &cart, RefSymmSCMatrix &internal) — convert the internal coordinate Hessian internal to Cartesian coordinates and copy the result to cartesian.
• virtual int to_internal (RefSymmSCMatrix &internal, RefSymmSCMatrix &cart) — convert the Cartesian coordinate Hessian cartesian to internal coordinates and copy the result to internal.
• virtual void print (std::ostream &=ExEnv::out0()) const — print the coordinate.
• virtual void print_simples (std::ostream &=ExEnv::out0()) const — signature only on the page; no extra blurb here 🎀
• void guess_hessian (RefSymmSCMatrix &hessian) — calculate an approximate hessian and place the result in hessian.
• RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &) — given an Hessian, return the inverse of that hessian.

🧚 Protected Member Functions 🧚

• virtual void init () — initializes the dimensions. ✨

🍓 Protected Attributes 🍓

• RefSCDimension dim_ — the protected attribute dim_.

🌈 Additional Inherited Members 🌈

This section is just the heading on the page — no extra inherited members are listed under it. 🦋

🔥 Detailed Description 🔥

The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations. no cap, that's the whole vibe 💅

CartMolecularCoor is a SavableState and has StateIn and KeyVal constructors. CartMolecularCoor is derived from MolecularCoor.

👑 Member Function Documentation 👑

💖 RefSymmSCMatrix sc::CartMolecularCoor::inverse_hessian (RefSymmSCMatrix &) 💖

[virtual]

Given an Hessian, return the inverse of that hessian. For singular matrices this should return the generalized inverse.

Implements sc::MolecularCoor.

🦋 void sc::CartMolecularCoor::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::MolecularCoor.

✨ virtual int sc::CartMolecularCoor::to_cartesian (RefSCVector & cartesian, RefSCVector & internal) ✨

[virtual]

Convert the internal coordinate gradients in internal to Cartesian coordinates and copy these Cartesian coordinate gradients to cartesian. Only the variable internal coordinate gradients are transformed.

Implements sc::MolecularCoor.

💜 virtual int sc::CartMolecularCoor::to_cartesian (RefSymmSCMatrix & cartesian, RefSymmSCMatrix & internal) 💜

[virtual]

Convert the internal coordinate Hessian internal to Cartesian coordinates and copy the result to cartesian. Only the variable internal coordinate force constants are transformed.

Implements sc::MolecularCoor.

🎀 virtual int sc::CartMolecularCoor::to_internal (RefSCVector & internal) 🎀

[virtual]

Fill in the vector internal with the current internal coordinates. Note that this member will update the values of the variable internal coordinates.

Implements sc::MolecularCoor.

🌸 virtual int sc::CartMolecularCoor::to_internal (RefSCVector & internal, RefSCVector & cartesian) 🌸

[virtual]

Convert the Cartesian coordinate gradients in cartesian to internal coordinates and copy these internal coordinate gradients to internal. Only the variable internal coordinate gradients are calculated.

Implements sc::MolecularCoor.

🧚 virtual int sc::CartMolecularCoor::to_internal (RefSymmSCMatrix & internal, RefSymmSCMatrix & cartesian) 🧚

[virtual]

Convert the Cartesian coordinate Hessian cartesian to internal coordinates and copy the result to internal. Only the variable internal coordinate force constants are calculated.

Implements sc::MolecularCoor.

🌟 Author 🌟

Generated automatically by Doxygen for MPQC from the source code.

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byeee bestie 💖 this page is from MPQC version 2.3.1, dated Sun Oct 4 2020 — generated automatically by Doxygen for MPQC from the source code, fr fr. stay slay, and remember: coordinate classes can be iconic too 💅✨