Identifies one atomic orbital in the ordering produced by build_atomic_orbitals_g_space(). More...

#include <atomic_orbital_builder.hpp>

Public Attributes
int	angular_momentum

int	atom_index

int	magnetic_quantum_number

int	shell_index {0}

std::string	shell_label

Real	shell_occupation {0.0}

int	species_type_index

Detailed Description

Identifies one atomic orbital in the ordering produced by build_atomic_orbitals_g_space().

Definition at line 39 of file atomic_orbital_builder.hpp.

Member Data Documentation

◆ angular_momentum

int q3::AtomicOrbitalLabel::angular_momentum

Definition at line 43 of file atomic_orbital_builder.hpp.

Referenced by q3::shell_specification_matches().

◆ atom_index

int q3::AtomicOrbitalLabel::atom_index

Definition at line 40 of file atomic_orbital_builder.hpp.

◆ magnetic_quantum_number

int q3::AtomicOrbitalLabel::magnetic_quantum_number

Definition at line 44 of file atomic_orbital_builder.hpp.

◆ shell_index

int q3::AtomicOrbitalLabel::shell_index {0}

The shell's 0-based position among its species' atomic wavefunctions, as the file lists them.

Definition at line 58 of file atomic_orbital_builder.hpp.

◆ shell_label

std::string q3::AtomicOrbitalLabel::shell_label

Definition at line 42 of file atomic_orbital_builder.hpp.

Referenced by q3::shell_specification_matches().

◆ shell_occupation

Real q3::AtomicOrbitalLabel::shell_occupation {0.0}

The dataset's own occupancy for this shell.

Carried so a shell can be selected without a label: UPF makes PP_CHI's label optional and PseudoDojo's PAW files omit it, leaving l and this as the only distinguishing information. A Hubbard U applies to the partially-filled valence shell, which is the one with the occupancy.

Definition at line 53 of file atomic_orbital_builder.hpp.

◆ species_type_index

int q3::AtomicOrbitalLabel::species_type_index

Definition at line 41 of file atomic_orbital_builder.hpp.

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

src/layer_3_representation/pseudopotential/planewave/internal/atomic_orbital_builder.hpp

Public Attributes