sc::DerivCenters(3)

💖 sc::DerivCenters(3) — the MPQC manual 💖

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✨ NAME ✨

sc::DerivCenters — DerivCenters keeps track the centers that derivatives are taken with respect to.

🌸 SYNOPSIS 🌸

#include <dercent.h>

🫶 Public Member Functions 🫶

• DerivCenters () — Construct a new, empty DerivCenters object. ✨

🎀 Routines to Modify DerivCenters 🎀

• void clear () — Clear the list of centers.
• void add_center (int center, const Ref< GaussianBasisSet > &bs, int shell) — Add a center using a basis set and the shell number.
• void add_center (int center, int atom) — Add a center using the atom number.
• void add_omitted (int center, const Ref< GaussianBasisSet > &bs, int shell) — Add the omitted center using a basis set and the shell number.
• void add_omitted (int center, int atom) — Add the omitted center using the atom number.

🦋 Routines to Query DerivCenters 🦋

• int n () const — The number of centers for which derivatives have been computed.
• int center (int i) const — full details below 👇
• int atom (int i) const — full details below 👇
• int has_omitted_center () const — full details below 👇
• int omitted_center () const — full details below 👇
• int omitted_atom () const — full details below 👇

💅 Detailed Description 💅

DerivCenters keeps track the centers that derivatives are taken with respect to. That's the whole assignment, bestie. 🫶

🔥 Member Function Documentation 🔥

void sc::DerivCenters::add_center (int center, const Ref< GaussianBasisSet > & bs, int shell)

This one adds a center using a basis set and the shell number. ✨

Parameters

• center — The center number (between 0 and 3 inclusive).
• bs — The basis set for this center.
• shell — The shell number for this center.

void sc::DerivCenters::add_center (int center, int atom)

This one adds a center using the atom number. 🎀

Parameters

• center — The center number (between 0 and 3 inclusive).
• atom — The center within a GaussianBasisSet.

void sc::DerivCenters::add_omitted (int center, const Ref< GaussianBasisSet > & bs, int shell)

This one adds the omitted center using a basis set and the shell number. 🦋

Parameters

• center — The center number (between 0 and 3 inclusive).
• bs — The basis set for this center.
• shell — The shell number for this center.

void sc::DerivCenters::add_omitted (int center, int atom)

This one adds the omitted center using the atom number. 🌸

Parameters

• center — The center number (between 0 and 3 inclusive).
• atom — The center within a GaussianBasisSet.

int sc::DerivCenters::atom (int i) const [inline]

Parameters

• i — The computed center index (between 0 and n() - 1, inclusive).

Returns: The atom number. 💖

Referenced by sc::LocalTBGrad< T >::run().

int sc::DerivCenters::center (int i) const [inline]

Parameters

• i — The computed center index (between 0 and n() - 1, inclusive).

Returns: The center number (between 0 and 3, inclusive). ✨

int sc::DerivCenters::has_omitted_center () const [inline]

Returns: 1 if there is an omitted center, otherwise 0. 🎀

int sc::DerivCenters::omitted_atom () const [inline]

Returns: The atom that is omitted from the integral buffer. 🦋

Referenced by sc::LocalTBGrad< T >::run().

int sc::DerivCenters::omitted_center () const [inline]

Returns: The center for which integrals where not computed. 🌸

🌈 AUTHOR 🌈

Generated automatically by Doxygen for MPQC from the source code. 💖

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That's the whole vibe check, bestie! 💖 This was sc::DerivCenters(3) from MPQC, version 2.3.1, dated Sun Oct 4 2020. Slay. ✨🎀