sc::SumDenFunctional(3)

🎀 sc::SumDenFunctional(3) 🎀

okay so bestie, welcome to the MPQC manual page for sc::SumDenFunctional. this one is highkey giving “sum of energy density functions” realness, and we’re gonna go through every single detail together. no cap. 💅

🌸 NAME 🌸

sc::SumDenFunctional — The SumDenFunctional computes energies and densities using the a sum of energy density functions method. 💖

✨ SYNOPSIS ✨

#include <functional.h>

• Inherits: sc::DenFunctional.
• Inherited by: sc::StdDenFunctional.

🦋 Public Member Functions 🦋

• SumDenFunctional (const Ref< KeyVal > &) — this KeyVal constructor reads the keywords below.
• SumDenFunctional (StateIn &) — signature only on this page, bestie.
• 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 set_spin_polarized (int) — signature only on this page.
• void set_compute_potential (int) — signature only on this page.
• int need_density_gradient () — signature only on this page.
• void point (const PointInputData &, PointOutputData &) — signature only on this page.
• void print (std::ostream &=ExEnv::out0()) const — Print the object.
• double a0 () const — Override the DenFunctional::a0() member, so that a0's in contributing functionals can be added in as well.

🎀 Protected Attributes 🎀

• int n_
• Ref< DenFunctional > * funcs_
• double * coefs_

🌈 Additional Inherited Members 🌈

yup, the page also has an Additional Inherited Members section. there aren’t any extra bullet points spelled out here, bestie — that’s the whole vibe. 🫶

💖 Detailed Description 💖

The SumDenFunctional computes energies and densities using the a sum of energy density functions method. iconic behavior, honestly. ✨

🌸 Constructor & Destructor Documentation 🌸

🌸 sc::SumDenFunctional::SumDenFunctional (const Ref< KeyVal > &) 🌸

This KeyVal constructor reads the following keywords:

• funcs — Specifies an array of DenIntegrator objects.
• coefs — Specifies the coefficient of each DenIntegrator object.
• a0 — Specifies the coefficient of the Hartree-Fock exchange. This is nonzero for hybrid functionals. The default is zero.

For example, the B3LYP functional can be specified with the following input:

functional<SumDenFunctional>: (
  a0 = 0.2
  coefs = [ 0.8 0.72 0.19 0.81 ]
  funcs: [
    <SlaterXFunctional>:()
    <Becke88XFunctional>:()
    <VWN1LCFunctional>:( rpa = 1 )
    <LYPCFunctional>:()
  ]
)

🔥 Member Function Documentation 🔥

💅 void sc::SumDenFunctional::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::DenFunctional.

Reimplemented in sc::StdDenFunctional.

⭐ Author ⭐

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

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okay that’s the whole page, bestie 💖 this is MPQC version 2.3.1, dated Sun Oct 4 2020, and the page id is sc::SumDenFunctional(3). mwah 💋✨