sc::OneBodyOneCenterDerivInt(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

🌸 NAME 🌸

okay so this is the MPQC manual page for sc::OneBodyOneCenterDerivInt(3), bestie. OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center. that's the main character energy of this whole page 💅

✨ SYNOPSIS ✨

#include <obint.h>

Inherits sc::RefCount. no cap.

💖 Public Member Functions 💖

  • OneBodyOneCenterDerivInt (Integral *, const Ref< GaussianBasisSet > &b) — public member function signature, preserved exactly, living its best life.
  • int nbasis () const — hands you the number of basis functions on center one.
  • int nbasis1 () const — same deal: the number of basis functions on center one.
  • int nshell () const — gives you the number of shells on center one.
  • int nshell1 () const — again, the number of shells on center one.
  • Ref< GaussianBasisSet > basis () — returns the basis set on center one.
  • Ref< GaussianBasisSet > basis1 () — also returns the basis set on center one.
  • const double * buffer () const — the computed shell integrals get put in the buffer this member returns.
  • virtual void compute_shell (int ish, DerivCenters &)=0 — computes the derivative integrals and places the result in the buffer returned by buffer().
  • virtual void compute_shell (int ish, int center)=0 — computes the derivative integrals with respect to the given center and places the result in the buffer returned by buffer().

🛡️ Protected Attributes 🛡️

  • Integral * integral_ — protected attribute, exactly as named.
  • Ref< GaussianBasisSet > bs1 — protected attribute, exactly as named.
  • double * buffer_ — protected attribute, exactly as named.

🫶 Additional Inherited Members 🫶

The page has this heading, but it doesn't spell out any extra items underneath it.

💅 Detailed Description 💅

OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center. it's giving "abstract base class with a very specific job," and honestly? iconic.

🎀 Member Function Documentation 🎀

const double* sc::OneBodyOneCenterDerivInt::buffer () const

The computed shell integrals will be put in the buffer returned by this member. that's the whole note, bestie.

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

That's the whole page, bestie: Version 2.3.1, dated Sun Oct 4 2020. byeee 💖✨🦋

📦 where this page comes from