sc::StdDenFunctional(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

💖 sc::StdDenFunctional — standard density functionals, bestie 💖

okay so this is the MPQC manual page for sc::StdDenFunctional, section 3, and it's basically the group chat where all the standard density functionals get their names, their aliases, and their whole little build recipe. 🧚✨

💖 NAME 💖

sc::StdDenFunctional — The StdDenFunctional class is used to construct the standard density functionals. 🫶

🦋 SYNOPSIS 🦋

#include <functional.h>

Inherits sc::SumDenFunctional.

no cap, it really does inherit from sc::SumDenFunctional. 💅

✨ Public Member Functions ✨

  • StdDenFunctional (const Ref< KeyVal > &) — The name keyword is read from the input and is used to initialize the functional. 👑
  • StdDenFunctional (StateIn &)
  • 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 &=ExEnv::out0()) const — Print the object. 🖨️

🎀 Protected Member Functions 🎀

  • void init_arrays (int n)

🌸 Protected Attributes 🌸

  • char * name_

🌈 Additional Inherited Members 🌈

The original page has this heading and doesn't list any extra members under it here, so we're not inventing any, bestie. It's just the inherited-members section doing its thing. ✨

👑 Detailed Description 👑

The StdDenFunctional class is used to construct the standard density functionals. 💖

The table below lists the functional names and the equivalent functionals in other packages. The Name column gives the name as it is given in the input file (this is case sensitive). Functional names with non-alpha-numeric names should be given in double quotes. The description column gives the classes used to build up the functional and its coefficient, if it is other than one. The G98 column lists the equivalent functional in Gaussian 98 A.6. The NWChem column lists the equivalent functional in NWChem 3.3.1. 🌸

🚨 bestie, key reminder: names are case sensitive, and non-alpha-numeric names need double quotes. periodt.

Here's the functional lineup, slay by slay:

  • XALPHA — description: XalphaFunctional. G98: XALPHA.
  • HFS — description: SlaterXFunctional. G98: HFS. NWChem: slater.
  • HFB — description: Becke88XFunctional. G98: HFB. NWChem: becke88.
  • HFG96 — description: G96XFunctional.
  • G96LYP — description: G96XFunctional + LYPCFunctional. G98: G96LYP.
  • BLYP — description: SlaterXFunctional + Becke88XFunctional + LYPCFunctional. G98: BLYP.
  • SVWN1 — description: SlaterXFunctional + VWN1LCFunctional. G98: slater. NWChem: vwn_1.
  • SVWN1RPA — description: SlaterXFunctional + VWN1LCFunctional(1). G98: slater. NWChem: vwn_1_rpa.
  • SVWN2 — description: SlaterXFunctional + VWN2LCFunctional. G98: slater. NWChem: vwn_2.
  • SVWN3 — description: SlaterXFunctional + VWN2LCFunctional. G98: slater. NWChem: vwn_3.
  • SVWN4 — description: SlaterXFunctional + VWN4LCFunctional. G98: slater. NWChem: vwn_4.
  • SVWN5 — description: SlaterXFunctional + VWN5LCFunctional. G98: SVWN5. NWChem: slater vwn_5.
  • SPZ81 — description: SlaterXFunctional + PZ81LCFunctional. G98: SPL.
  • SPW92 — description: SlaterXFunctional + PW92LCFunctional. G98: slater. NWChem: pw91lda.
  • BP86 — description: SlaterXFunctional + Becke88XFunctional + P86CFunctional + PZ81LCFunctional. G98: becke88. NWChem: perdue86.
  • B3LYP — description: 0.2 HF-Exchange, plus the nested bits below. G98: B3LYP. NWChem: b3lyp.
    • 0.8 SlaterXFunctional
    • 0.72 Becke88XFunctional
    • 0.19 VWN1LCFunctional(1)
    • 0.81 LYPCFunctional
  • B3PW91 — description: 0.2 HF-Exchange, plus the nested bits below. G98: B3PW91.
    • 0.8 SlaterXFunctional
    • 0.72 Becke88XFunctional
    • 0.19 PW91CFunctional
    • 0.81 PW92LCFunctional
  • B3P86 — description: 0.2 HF-Exchange, plus the nested bits below.
    • 0.8 SlaterXFunctional
    • 0.72 Becke88XFunctional
    • 0.19 P86CFunctional
    • 0.81 VWN1LCFunctional (1)
  • PBE — description: PBEXFunctional + PBECFunctional. G98: xpbe96. NWChem: cpbe96.
  • PW91 — description: PW91XFunctional + PW91CFunctional.
  • mPW(PW91)PW91 — description: mPW91XFunctional(PW91) + PW91CFunctional. G98: PW91PW91.
  • mPWPW91 — description: mPW91XFunctional(mPW91) + PW91CFunctional.
  • mPW1PW91 — description: 0.16 HF-Exchange, plus the nested bit below.
    • 0.84 mPW91XFunctional(mPW91) +PW91CFunctional

🧚 Constructor & Destructor Documentation 🧚

🍓 sc::StdDenFunctional::StdDenFunctional (const Ref< KeyVal > &) 🍓

The name keyword is read from the input and is used to initialize the functional. See the general StdDenFunctional description for a list of valid values for name. 💅

💜 Member Function Documentation 💜

⭐ void sc::StdDenFunctional::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::SumDenFunctional.

🌟 Author 🌟

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

that's the whole page, bestie — MPQC version 2.3.1, dated Sun Oct 4 2020, and the manual page is sc::StdDenFunctional(3). mwah 💋

📦 where this page comes from