q3::paw_one_center::PawOneCenterConvention Class Reference

#include <init.hpp>

Public Member Functions
virtual	~PawOneCenterConvention ()=default
virtual void	correct_d_matrix (std::vector< Real > &) const
	Correction applied to D_ij in place. None here.
virtual Real	energy_correction (const OnSiteOccupancies &) const
virtual std::string	name () const
virtual OneCenterOptions	options () const
	Extra terms this convention wants in the one-center energy. None here.
virtual void	prepare (const ReferenceStateInputs &)
	Build any per-species reference state. Called once, at setup.
virtual Real	reference_double_counting_energy () const
virtual Real	reference_one_center_energy () const

Detailed Description

The absolute (QE / UPF-PAW) convention: compute E¹ − Ẽ¹ and add it.

Every method is a no-op. Kept as a real class rather than a null pointer so that the SCF driver has one code path, and so every other convention is expressed as a difference from a stated baseline rather than as a branch.

Definition at line 59 of file init.hpp.

Constructor & Destructor Documentation

~PawOneCenterConvention()

virtual q3::paw_one_center::PawOneCenterConvention::~PawOneCenterConvention ( )

virtualdefault

Member Function Documentation

correct_d_matrix()

virtual void q3::paw_one_center::PawOneCenterConvention::correct_d_matrix ( std::vector< Real > &  ) const

inlinevirtual

Correction applied to D_ij in place. None here.

Definition at line 87 of file init.hpp.

energy_correction()

virtual Real q3::paw_one_center::PawOneCenterConvention::energy_correction ( const OnSiteOccupancies &  ) const

inlinevirtual

Correction added to the one-center energy for the current occupancies.

Zero here. A referencing convention returns −Σ_ij ρ_ij D^ref_ij, which is what makes D remain the exact derivative of the energy after the D correction below is applied.

Definition at line 82 of file init.hpp.

name()

virtual std::string q3::paw_one_center::PawOneCenterConvention::name ( ) const

inlinevirtual

Definition at line 63 of file init.hpp.

options()

virtual OneCenterOptions q3::paw_one_center::PawOneCenterConvention::options ( ) const

inlinevirtual

Extra terms this convention wants in the one-center energy. None here.

Definition at line 68 of file init.hpp.

prepare()

virtual void q3::paw_one_center::PawOneCenterConvention::prepare ( const ReferenceStateInputs &  )

inlinevirtual

Build any per-species reference state. Called once, at setup.

Definition at line 73 of file init.hpp.

reference_double_counting_energy()

virtual Real q3::paw_one_center::PawOneCenterConvention::reference_double_counting_energy ( ) const

inlinevirtual

One-center double counting at the atomic reference state.

For an atomic-referenced convention this is E_Hxc[rho_ref] - rho_ref D_Hxc[rho_ref], including the AE-minus-PS and core-only conventions.

Definition at line 106 of file init.hpp.

reference_one_center_energy()

virtual Real q3::paw_one_center::PawOneCenterConvention::reference_one_center_energy ( ) const

inlinevirtual

Absolute one-center Hxc energy at the dataset's atomic reference state.

This is a radial setup diagnostic, not an atomic total energy a dataset may state for output.

Definition at line 95 of file init.hpp.

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The documentation for this class was generated from the following file:

• src/layer_4_computation/paw/one_center/convention/init.hpp