sc::CLKS(3)

💖 NAME 💖

Okay bestie, welcome to the MPQC manual page for sc::CLKS(3) ✨ sc::CLKS provides a Kohn-Sham implementation for closed-shell systems. That's the whole flex.

✨ SYNOPSIS ✨

#include <clks.h>

Inherits sc::CLSCF.

🎀 Public Member Functions 🎀

Here's the public API, front and center:

• CLKS (StateIn &) — the StateIn constructor. The page just lists it here, no extra blurb.
• CLKS (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. This is no default.
• void save_data_state (StateOut &) — saves 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) — listed here with no extra description on the page.
• int value_implemented () const — information about the availability of values, gradients, and hessians.
• int gradient_implemented () const — listed here with no extra description on the page.
• RefSymmSCMatrix density () — returns the SO density.

🦋 Protected Member Functions 🦋

These are protected, so they're lowkey behind the velvet rope, but here's every one:

• 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 *)

🌸 Protected Attributes 🌸

• Ref< DenIntegrator > integrator_
• Ref< DenFunctional > functional_
• RefSymmSCMatrix vxc_
• double exc_

🌈 Additional Inherited Members 🌈

The page has this heading, but it doesn't list the extra inherited members here. Iconic mystery, honestly.

👑 Detailed Description 👑

This provides a Kohn-Sham implementation for closed-shell systems. That's the detailed description — short, sweet, and to the point 💅

🧚 Constructor & Destructor Documentation 🧚

sc::CLKS::CLKS (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. This is no default.

⭐ Member Function Documentation ⭐

void sc::CLKS::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.

That's the whole page, bestie — auto-generated from MPQC source for version 2.3.1, dated Sun Oct 4 2020 💅✨