sc::OverlapOrthog(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

✨ sc::OverlapOrthog(3) ✨

okay so bestie, welcome to the MPQC manual, section 3 💅 this page is all about sc::OverlapOrthog, and honestly? lowkey iconic.

🌸 NAME 🌸

sc::OverlapOrthog — bestie, this class computes the orthogonalizing transform for a basis set ✨ that's literally its whole job.

🦋 SYNOPSIS 🦋

#include <orthog.h>

Inherits sc::SavableState 🫶

💜 Public Types

  • enum OrthogMethod { Symmetric =1, Canonical =2, GramSchmidt =3 } — the enum for the types of orthogonalization, periodt. Three flavors, all valid, no cap.

🎀 Public Member Functions

  • OverlapOrthog (OrthogMethod method, const RefSymmSCMatrix &overlap, const Ref< SCMatrixKit > &result_kit, double lindep_tolerance, int debug=0)
  • OverlapOrthog (StateIn &)
  • 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. Order matters, bestie 🙈
  • void reinit (OrthogMethod method, const RefSymmSCMatrix &overlap, const Ref< SCMatrixKit > &result_kit, double lindep_tolerance, int debug=0)
  • double min_orthog_res () const
  • double max_orthog_res () const
  • Ref< OverlapOrthog > copy () const
  • OrthogMethod orthog_method () const — returns the orthogonalization method 👑
  • double lindep_tol () const — returns the tolerance for linear dependencies 🌈
  • RefSCMatrix basis_to_orthog_basis () — returns a matrix which does the requested transform from a basis to an orthogonal basis, slay
  • RefSCMatrix basis_to_orthog_basis_inverse () — returns the inverse of the transformation returned by basis_to_orthog_basis, fr fr
  • RefSCDimension dim ()
  • RefSCDimension orthog_dim ()
  • int nlindep () — returns the number of linearly dependent functions eliminated from the orthogonal basis 💀

⭐ Additional Inherited Members

🌼 Detailed Description 🌼

This class computes the orthogonalizing transform for a basis set. That's it, that's the vibe check 💖

🧚 Member Function Documentation 🧚

🌟 RefSCMatrix sc::OverlapOrthog::basis_to_orthog_basis ()

Returns a matrix which does the requested transform from a basis to an orthogonal basis. This could be either the symmetric or canonical orthogonalization matrix 👑

The row dimension is the basis dimension and the column dimension is orthogonal basis dimension. So basically, an operator $O$ in the orthogonal basis is given by $X O X^T$ where $X$ is the return value of this function ✨ write that down, iykyk.

🌟 void sc::OverlapOrthog::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 — no skipping, bestie, it's giving mandatory 🫶

Reimplemented from sc::SavableState.

💅 Author 💅

Generated automatically by Doxygen for MPQC from the source code. Not me writing this by hand, the robots did it 🤖✨

🎀 and that's the whole page! Version 2.3.1, dated Sun Oct 4 2020 — go forth and orthogonalize, bestie, you've got this 💖🌸🦋
📦 where this page comes from