sc::TwoBodyDerivInt(3)

sc::TwoBodyDerivInt(3) 💖 — MPQC manual, bestie

okay so we're in the MPQC docs and this page is literally about an abstract base type for classes that compute integrals involving two electrons. It's the blueprint energy, not the concrete class doing the whole calculation. 💅

🌸 NAME 🌸

sc::TwoBodyDerivInt — this is an abstract base type for classes that compute integrals involving two electrons. No cap.

✨ SYNOPSIS ✨

#include <tbint.h>

• Inherits sc::RefCount.
• Inherited by sc::TwoBodyDerivIntCCA, sc::TwoBodyDerivIntCints, and sc::TwoBodyDerivIntV3.

💖 Public Member Functions 💖

bestie, here's the full roster, no skips:

• int nbasis () const — returns the number of basis functions on center one.
• int nbasis1 () const — returns the number of basis functions on center one.
• int nbasis2 () const — returns the number of basis functions on center two.
• int nbasis3 () const — returns the number of basis functions on center three.
• int nbasis4 () const — returns the number of basis functions on center four.
• 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.
• int nshell3 () const — returns the number of shells on center three.
• int nshell4 () const — returns the number of shells on center four.
• 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.
• Ref< GaussianBasisSet > basis3 () — returns the basis set on center three.
• Ref< GaussianBasisSet > basis4 () — returns the basis set on center four.
• const double * buffer () const — the computed shell integrals get put into the buffer this member returns. iconic.
• virtual void compute_shell (int, int, int, int, DerivCenters &)=0 — given the shell indices, this causes the integral buffer to be filled in.
• virtual int log2_shell_bound (int=-1, int=-1, int=-1, int=-1)=0 — returns log base 2 of the maximum magnitude of any integral in a shell block.

🛡️ Protected Member Functions 🛡️

constructor time, protected vibes only:

TwoBodyDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1,
    const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet >
    &b3, const Ref< GaussianBasisSet > &b4)

🧚 Protected Attributes 🧚

• Integral * integral_
• Ref< GaussianBasisSet > bs1_
• Ref< GaussianBasisSet > bs2_
• Ref< GaussianBasisSet > bs3_
• Ref< GaussianBasisSet > bs4_
• double * buffer_

🌈 Detailed Description 🌈

This is an abstract base type for classes that compute integrals involving two electrons. literally the whole plot.

🧠 Member Function Documentation 🧠

🫧 virtual int sc::TwoBodyDerivInt::log2_shell_bound (int = -1, int = -1, int = -1, int = -1) [pure virtual]

Returns log base 2 of the maximum magnitude of any integral in a shell block. An index of -1 for any argument indicates any shell. highkey important.

• Implemented in sc::TwoBodyDerivIntV3, sc::TwoBodyDerivIntCCA, and sc::TwoBodyDerivIntCints.
• Referenced by sc::LocalTBGrad< T >::run().

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code. the machine wrote it, bestie. 💀

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That's the whole page, bestie! 🫶 Source: MPQC · Version: 2.3.1 · Date: Sun Oct 4 2020. Bye! 💖