sc::UKS(3)

💖 sc::UKS(3) — MPQC edition 💖

🌸 NAME 🌸

sc::UKS — this provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems. That's the whole vibe, bestie. 💅

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✨ SYNOPSIS ✨

#include <uks.h>

Inherits sc::UnrestrictedSCF.

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🎀 Public Member Functions 🎀

• UKS (StateIn &) — constructor taking a StateIn &, periodt.
• UKS (const Ref< KeyVal > &) — this KeyVal constructor reads the following keywords: 👀
• void save_data_state (StateOut &) — save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
• void print (std::ostream &o=ExEnv::out0()) const — print information about the object.
• void two_body_energy (double &ec, double &ex) — signature is right there, bestie.
• int value_implemented () const — information about the availability of values, gradients, and hessians.
• int gradient_implemented () const — signature only on this page, no extra tea.

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🦋 Protected Member Functions 🦋

• void ao_fock (double accuracy)
• double scf_energy ()
• Ref< SCExtrapData > extrap_data ()
• void two_body_deriv (double *)
• void init_vector ()
• void done_vector ()

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🌈 Protected Attributes 🌈

• Ref< DenIntegrator > integrator_
• Ref< DenFunctional > functional_
• RefSymmSCMatrix vaxc_
• RefSymmSCMatrix vbxc_
• double exc_

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🫶 Additional Inherited Members 🫶

The original page pops this heading in and then moves right along — no extra inherited members are spelled out here, bestie. 💀

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🌟 Detailed Description 🌟

This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems. Iconic. ✨

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💜 Constructor & Destructor Documentation 💜

sc::UKS::UKS (const Ref< KeyVal > &)

This KeyVal constructor reads the following keywords:

• integrator — specifies the DenIntegrator that will be used to integrate the density functional. The default is RadialAngularIntegrator.
• functional — specifies the DenFunctional that will be used to compute the exchange/correlation contribution. There is no default.

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🔥 Member Function Documentation 🔥

void sc::UKS::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::MolecularEnergy.

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🌸 Author 🌸

Generated automatically by Doxygen for MPQC from the source code.

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okay that's the whole page, bestie 🫶 — Version 2.3.1, Sun Oct 4 2020, sc::UKS(3). mwah 💋✨