#include <hydrogenic_orbital_set.hpp>

Inheritance diagram for q3::PlanewaveHydrogenicOrbitalSet:

Public Member Functions
	PlanewaveHydrogenicOrbitalSet (std::vector< HydrogenicOrbital > orbitals)

void	build (int kpoint_index, int number_of_plane_waves, const std::vector< int > &g_vector_indices, const Crystal &crystal_structure, const KPointsGrid &kpoint_grid, const PlanewaveBasis &planewave_basis, std::vector< std::vector< Complex > > &orbitals) const override

std::vector< Vector3D >	centers_crystal () const override
	Exactly the centres the manifest named, in the order it named them.

std::string	description () const override
	One line for logs, naming the source and the count.

int	number_of_orbitals () const override

const std::vector< HydrogenicOrbital > &	orbitals () const

Public Member Functions inherited from q3::PlanewaveLocalOrbitalSet
virtual	~PlanewaveLocalOrbitalSet ()=default

Detailed Description

Definition at line 64 of file hydrogenic_orbital_set.hpp.

Constructor & Destructor Documentation

◆ PlanewaveHydrogenicOrbitalSet()

q3::PlanewaveHydrogenicOrbitalSet::PlanewaveHydrogenicOrbitalSet ( std::vector< HydrogenicOrbital > orbitals )

inlineexplicit

Definition at line 66 of file hydrogenic_orbital_set.hpp.

Member Function Documentation

◆ build()

void q3::PlanewaveHydrogenicOrbitalSet::build	(	int	kpoint_index,
		int	number_of_plane_waves,
		const std::vector< int > &	g_vector_indices,
		const Crystal &	crystal_structure,
		const KPointsGrid &	kpoint_grid,
		const PlanewaveBasis &	planewave_basis,
		std::vector< std::vector< Complex > > &	orbitals
	)		const

inlineoverridevirtual

Follows the same conventions as build_atomic_orbitals_g_space: the structure factor is e^{-i 2*pi (k+G).tau} with both the k-point and the centre in alat-relative Cartesian units, and |k+G| carries the 2*pi/alat factor to become a physical wavevector.

The centre arrives in crystal coordinates; carry it to the alat-relative Cartesian frame the structure factor below uses, exactly as Crystal::convert_from_crystal_to_cartesian does for an atom.

g(q) = 8 sqrt(pi a^3) / (1 + a^2 q^2)^2 is the transform of the unit-normalized 1s orbital; the 1/sqrt(Omega) carries it to the plane-wave coefficient convention the Kleinman-Bylander projectors and the pseudo-atomic orbitals use.

Implements q3::PlanewaveLocalOrbitalSet.

Definition at line 91 of file hydrogenic_orbital_set.hpp.

References q3::Crystal::cell_volume(), q3::HydrogenicOrbital::center_crystal, q3::compute_phase_factor(), q3::HydrogenicOrbital::decay_length_bohr, q3::GVector::g_cart, q3::PlanewaveBasis::g_vectors(), q3::Crystal::lattice_vectors(), orbitals(), q3::constants::pi, q3::Crystal::reciprocal_lattice_vectors(), q3::constants::two_pi, q3::Crystal::two_pi_over_lattice_parameter(), q3::Vector3D::x, q3::Vector3D::y, and q3::Vector3D::z.