q3::HydrogenicOrbital Struct Reference

One s-type orbital: where it sits and how fast it decays. More...

#include <hydrogenic_orbital_set.hpp>

Public Attributes
Vector3D	center_crystal
	Centre in crystal (fractional) coordinates.
Real	decay_length_bohr = 1.0
	Decay length in bohr; the Wannier90 convention's zona is 1/a.

Detailed Description

One s-type orbital: where it sits and how fast it decays.

Definition at line 57 of file hydrogenic_orbital_set.hpp.

Member Data Documentation

center_crystal

Vector3D q3::HydrogenicOrbital::center_crystal

Centre in crystal (fractional) coordinates.

Definition at line 59 of file hydrogenic_orbital_set.hpp.

Referenced by q3::PlanewaveHydrogenicOrbitalSet::build().

decay_length_bohr

Real q3::HydrogenicOrbital::decay_length_bohr = 1.0

Decay length in bohr; the Wannier90 convention's zona is 1/a.

Definition at line 61 of file hydrogenic_orbital_set.hpp.

Referenced by q3::PlanewaveHydrogenicOrbitalSet::build().

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

• src/layer_3_representation/basis/planewave/local_orbital/hydrogenic_orbital_set.hpp