sc::HSOSKS(3)

🎀 NAME 🎀

okay so bestie, welcome to the sc::HSOSKS(3) page from the MPQC manual — and the main character is sc::HSOSKS. This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems. periodt. 💅

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🌈 SYNOPSIS 🌈

#include <hsosks.h>

Inherits sc::HSOSSCF.

💖 Public Member Functions 💖

• HSOSKS (StateIn &) — the StateIn constructor, no extra blurb on this line, bestie.
• HSOSKS (const Ref< KeyVal > &) — This KeyVal constructor reads the following keywords: integrator and functional (full tea below in the constructor docs 💖).
• 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) — two-body energy function, no extra description in the original snippet.
• int value_implemented () const — Information about the availability of values, gradients, and hessians.
• int gradient_implemented () const — gradient-implemented check, no extra description in the original snippet.

🛡️ Protected Member Functions 🛡️

• RefSymmSCMatrix cl_vxc ()
• RefSymmSCMatrix op_vxc ()
• void ao_fock (double accuracy)
• double scf_energy ()
• Ref< SCExtrapData > extrap_data ()
• RefSymmSCMatrix effective_fock ()
• void init_vector ()
• void done_vector ()
• void two_body_deriv (double *)
• RefSymmSCMatrix lagrangian ()

🔒 Protected Attributes 🔒

• Ref< DenIntegrator > integrator_
• Ref< DenFunctional > functional_
• RefSymmSCMatrix vxc_a_
• RefSymmSCMatrix vxc_b_
• double exc_

🦋 Additional Inherited Members 🦋

This section is literally just the heading in the original — no extra member list here, bestie. 🫶

✨ Detailed Description ✨

This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems. (yes, it’s giving the same iconic sentence as NAME — no notes. 💅)

🧚 Constructor & Destructor Documentation 🧚

💫 sc::HSOSKS::HSOSKS (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, bestie. 🫶

💾 Member Function Documentation 💾

🗃️ void sc::HSOSKS::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.

📝 Author 📝

Generated automatically by Doxygen for MPQC from the source code.

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xoxo, your manual bestie 💖 — this page is Version 2.3.1, dated Sun Oct 4 2020, and it’s the sc::HSOSKS(3) manual page. slay and read the docs. 🎀