sc::OneBodyDerivInt(3)

✨ sc::OneBodyDerivInt ✨

okay so bestie, welcome to the MPQC manual page for sc::OneBodyDerivInt 💅 (the (3) just means it's a library function, iykyk). grab a lil snack, this one's about derivative integrals 🧚

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🎀 NAME 🎀

sc::OneBodyDerivInt — this is an abstract base class for objects that compute one body derivative integrals. like, it's the blueprint, not the actual thing that does the math 🫶

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🌸 SYNOPSIS 🌸

#include <obint.h>

Inherits sc::RefCount.

Inherited by sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.

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💖 Public Member Functions 💖

• OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b) — constructor, takes an Integral * and one basis set b.
• OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2) — the two-basis-set version, takes b1 and b2.
• int nbasis () const — returns the number of basis functions on center one.
• int nbasis1 () const — returns the number of basis functions on the center one.
• int nbasis2 () const — returns the number of basis functions on the center two.
• int nshell () const — returns the number of shells on center one.
• int nshell1 () const — returns the number of shells on center one.
• int nshell2 () const — returns the number of shells on center two.
• Ref< GaussianBasisSet > basis () — returns the basis set on center one.
• Ref< GaussianBasisSet > basis1 () — returns the basis set on center one.
• Ref< GaussianBasisSet > basis2 () — returns the basis set on center two.
• const double * buffer () const — the computed shell integrals get put into the buffer that this member returns. that's the whole vibe, the buffer is the drop spot 🍓
• virtual void compute_shell (int ish, int jsh, DerivCenters &)=0 — computes the derivative integrals and places the result in the buffer returned by buffer(). (yep, =0 — pure virtual, so subclasses must implement it, no skipping 😤)
• virtual void compute_shell (int ish, int jsh, int center)=0 — computes the derivative integrals with respect to the given center and places the result in the buffer returned by buffer(). also pure virtual, also mandatory ✨

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🌈 Protected Attributes 🌈

• Integral * integral_ — the Integral * that got handed in.
• Ref< GaussianBasisSet > bs1 — basis set one, stored.
• Ref< GaussianBasisSet > bs2 — basis set two, stored.
• double * buffer_ — the buffer behind buffer(), where the shell integrals land 💀

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🦋 Additional Inherited Members 🦋

(this section is just the page telling you there's more stuff inherited from sc::RefCount — it's giving "see parent class", no extra details listed here 🫶)

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👑 Detailed Description 👑

OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals. periodt. it does not compute anything itself — it just sets the rules that the subclasses have to follow 💅

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💜 Member Function Documentation 💜

🌟 const double* sc::OneBodyDerivInt::buffer () const 🌟

the computed shell integrals will be put in the buffer returned by this member. literally the sacred drop zone for your results 🔥

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💌 Author 💌

Generated automatically by Doxygen for MPQC from the source code. (not a human, a robot, and honestly? it ate 🤖✨)

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heads up bestie: this page is auto-generated documentation, so the wording is exactly what the source says — I'm just here to make it cute 🎀

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okay so that's the whole thing! 🦋 sign-off time: this was Version 2.3.1, dated Sun Oct 4 2020, and it's all from the sc::OneBodyDerivInt(3) MPQC manual page. slay, go compute some derivative integrals, ily, bye 💖✨🌸