sc::SOBasis(3)

🌸 NAME 🌸

Bestie, welcome to sc::SOBasis(3) from the MPQC manual. Okay so a SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis. That's the whole vibe, periodt. ✨

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✨ SYNOPSIS ✨

#include <sobasis.h>

Inherits sc::RefCount. 💅

💖 Public Member Functions 💖

• SOBasis (const Ref< GaussianBasisSet > &, const Ref< Integral > &) — creates an SOBasis object when you hand it a GaussianBasisSet and Integral objects. Constructor slay 🫶.
• int nshell () const — returns the number of shells.
• int nirrep () const — returns the number of irreps.
• int ncomponent (int iirrep) const — this one is listed with no extra one-liner in the original. Mysterious queen energy 👑.
• int nfunction_in_irrep (int irrep) const — returns the number of functions in the given irrep.
• int function_offset_for_irrep (int irrep) const — returns the offset for the first function of the given irrep.
• int nfunction (int ishell) const — returns the number of functions in the given shell.
• int naofunction (int ishell) const — returns the number of functions in the AO shell that make up the given SO shell.
• int nfunction (int ishell, int iirrep) const — returns the number of functions in the shell in a given irrep.
• int max_nfunction_in_shell () const — returns the maximum number of functions in a shell, summed over all irreps.
• int function_offset_within_shell (int ishell, int iirrep) const — normally, SO shell numbering starts at zero within each irrep. This returns an offset to make SO shell numbers unique within the shell.
• int function (int ishell) — converts the SO shell number to the overall number of the first function within that shell.
• int irrep (int ishell, int ifunc) const — converts SO shell and function number within shell to irrep.
• int function_within_irrep (int ishell, int ifunc) const — converts SO shell and function number to number within irrep.
• const SOTransform & trans (int i) const — returns the SOTransform object for the given shell.
• void print (std::ostream &o=ExEnv::out0()) const — listed with no extra description in the original; the signature gives you the default ExEnv::out0() and that's what the page says.

🎀 Protected Attributes 🎀

• Ref< GaussianBasisSet > basis_
• int nshell_
• int nirrep_
• int * ncomp_
• int ** nfunc_
• int * naofunc_
• int ** funcoff_
• int * nfunc_in_irrep_
• int * func_
• int * irrep_
• int * func_within_irrep_
• SOTransform * trans_

🦋 Additional Inherited Members 🦋

The original has this Additional Inherited Members heading, but no extra members are listed underneath it in the text we got. So this is the polite little placeholder moment 🎀.

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🌟 Detailed Description 🌟

A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis. That's the main-character summary, and honestly it ate 💅.

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📚 Member Function Documentation 📚

🔥 int sc::SOBasis::function_offset_within_shell (int ishell, int iirrep) const 🔥

[inline]

Okay so normally, SO shell numbering starts at zero within each irrep. This returns an offset to make SO shell numbers unique within the shell. Cute and necessary 💖.

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👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code. Thank you Doxygen, iconic auto-gen behavior ✨.

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🌈💖 Version 2.3.1, Sun Oct 4 2020 — that's the footer, bestie. Bye! 💖🌈