sc::TwoBodyTwoCenterInt(3)

💖 NAME 💖

okay so bestie, welcome to sc::TwoBodyTwoCenterInt(3) — this is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions. It’s giving “base-class energy,” not “final-boss energy.” ✨

🦋 SYNOPSIS 🦋

#include <tbint.h>

• Inherits sc::RefCount.
• Inherited by sc::TwoBodyTwoCenterIntV3.

🌸 Public Types 🌸

• enum tbint_type { eri =0, r12 =1, r12t1 =2, r12t2 =3 } — the types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral, r12 stands for integrals of the r12 operator, and r12t1 and r12t2 are integrals of the [r12,T1] and [r12,T2] operators. iykyk 💅

💅 Public Member Functions 💅

• int nbasis () const — return the number of basis functions on center one.
• int nbasis1 () const — return the number of basis functions on center one.
• int nbasis2 () const — return the number of basis functions on center two.
• int nshell () const — return the number of shells on center one.
• int nshell1 () const — return the number of shells on center one.
• int nshell2 () const — return the number of shells on center two.
• Ref< GaussianBasisSet > basis () — return the basis set on center one.
• Ref< GaussianBasisSet > basis1 () — return the basis set on center one.
• Ref< GaussianBasisSet > basis2 () — return the basis set on center two.
• virtual const double * buffer (tbint_type type=eri) const — the computed shell integrals will be put in the buffer returned by this member.
• virtual void compute_shell (int, int)=0 — given four shell indices, integrals will be computed and placed in the buffer.
• virtual int log2_shell_bound (int=-1, int=-1)=0 — return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell.
• int redundant () const — if redundant is true, then keep redundant integrals in the buffer.
• void set_redundant (int i) — see redundant().
• virtual void set_integral_storage (size_t storage) — this storage is used to cache computed integrals.
• Integral * integral () const — return the integral factory that was used to create this object.

🎀 Static Public Attributes 🎀

• static const int num_tbint_types = 4 — the total number of such types.

🧚 Protected Member Functions 🧚

• TwoBodyTwoCenterInt (Integral *integral, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2) — protected constructor, no extra lore on the page.

👑 Protected Attributes 👑

• Integral * integral_
• Ref< GaussianBasisSet > bs1_
• Ref< GaussianBasisSet > bs2_
• double * buffer_
• int redundant_

🌈 Detailed Description 🌈

This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions. periodt 🌟

🔥 Member Function Documentation 🔥

💖 buffer

virtual const double* sc::TwoBodyTwoCenterInt::buffer (tbint_type type = eri) const [virtual]

The computed shell integrals will be put in the buffer returned by this member. Some TwoBodyInt specializations have more than one buffer: the type argument selects which buffer is returned. If the requested type is not supported, then 0 is returned. no cap 🫶

💖 compute_shell

virtual void sc::TwoBodyTwoCenterInt::compute_shell (int, int) [pure virtual]

Given four shell indices, integrals will be computed and placed in the buffer. The first index corresponds to electron 1 and the second index corresponds to electron 2.

Implemented in sc::TwoBodyTwoCenterIntV3.

💖 log2_shell_bound

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

Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. An index of -1 for any argument indicates any shell.

Implemented in sc::TwoBodyTwoCenterIntV3.

💖 redundant

int sc::TwoBodyTwoCenterInt::redundant () const [inline]

If redundant is true, then keep redundant integrals in the buffer. The default is true. 💀✨

💌 Author 💌

Generated automatically by Doxygen for MPQC from the source code.

okay that’s the whole page, bestie 🫶 — this is from MPQC version 2.3.1, dated Sun Oct 4 2020. Periodt. 💋