sc::DenFunctional(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

💖 NAME 💖

okay bestie, this is the page for sc::DenFunctional(3) from the MPQC manual, and it’s giving “abstract base class” energy 💅

sc::DenFunctional — An abstract base class for density functionals.

✨ SYNOPSIS ✨

#include <functional.h>

Inherits sc::SavableState.

Inherited by sc::Becke88XFunctional, sc::G96XFunctional, sc::LSDACFunctional,
sc::LYPCFunctional, sc::mPW91XFunctional, sc::NElFunctional,
sc::NewP86CFunctional, sc::P86CFunctional, sc::PBECFunctional,
sc::PBEXFunctional, sc::PW86XFunctional, sc::PW91CFunctional,
sc::PW91XFunctional, sc::SlaterXFunctional, sc::SumDenFunctional, and
sc::XalphaFunctional.

🫶 Public Member Functions 🫶

  • DenFunctional (const Ref< KeyVal > &)
  • DenFunctional (StateIn &)
  • void save_data_state (StateOut &) — bestie, this saves the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
  • virtual void set_spin_polarized (int i)
  • virtual void set_compute_potential (int i)
  • virtual int need_density_gradient ()
  • virtual int need_density_hessian ()
  • virtual void point (const PointInputData &, PointOutputData &)=0
  • void gradient (const PointInputData &, PointOutputData &, double *gradient, int acenter, GaussianBasisSet *basis, const double *dmat_a, const double *dmat_b, int ncontrib, const int *contrib, int ncontrib_bf, const int *contrib_bf, const double *bs_values, const double *bsg_values, const double *bsh_values)
  • virtual double a0 () const — returns the fraction of Hartee-Fock exchange to be included.
  • void fd_point (const PointInputData &, PointOutputData &)
  • int test (const PointInputData &)
  • int test ()

🌸 Protected Member Functions 🌸

  • void do_fd_point (PointInputData &id, double &in, double &out, double lower_bound, double upper_bound)

🎀 Protected Attributes 🎀

  • int spin_polarized_
  • int compute_potential_
  • double a0_

🦋 Additional Inherited Members 🦋

No extra inherited members are listed in this section, bestie — it’s just the inherited stuff and we’re moving on 🫶

👑 Detailed Description 👑

An abstract base class for density functionals.

🔥 Member Function Documentation 🔥

void sc::DenFunctional::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::SavableState.

Reimplemented in sc::G96XFunctional, sc::mPW91XFunctional, sc::PW91XFunctional, sc::PBEXFunctional, sc::PW86XFunctional, sc::LYPCFunctional, sc::Becke88XFunctional, sc::XalphaFunctional, sc::PZ81LCFunctional, sc::PW92LCFunctional, sc::VWN5LCFunctional, sc::VWN4LCFunctional, sc::VWN3LCFunctional, sc::VWN2LCFunctional, sc::VWN1LCFunctional, sc::VWNLCFunctional, sc::SlaterXFunctional, sc::NewP86CFunctional, sc::P86CFunctional, sc::PW91CFunctional, sc::PBECFunctional, sc::LSDACFunctional, sc::StdDenFunctional, sc::SumDenFunctional, and sc::NElFunctional.

🍓 Author 🍓

Generated automatically by Doxygen for MPQC from the source code.

that’s the whole page, bestie — Version 2.3.1, dated Sun Oct 4 2020, from sc::DenFunctional(3). mwah 💋

📦 where this page comes from