Index

A

all_species (mag4.constants.CrystalData attribute), [1] (mag4.CrystalData attribute) analyse_ordering() (in module mag4.magnon) (in module mag4.magnon.ordering), [1] analyze_config_magnetic_group() (in module mag4.wien2k), [1] analyze_config_symmetry() (in module mag4.wien2k), [1]

analyze_pairwise_extractability() (in module mag4.ring16) ANG_TO_BOHR (in module mag4.wien2k), [1] AngleFingerprint (in module mag4.geometry) apply_ring_renormalisation() (in module mag4.cli.magnon), [1] auto_qmesh() (in module mag4.magnon) (in module mag4.magnon.qmesh), [1]

B

BandGap (class in mag4.energy), [1] bns_number (mag4.wien2k.MagneticGroupInfo attribute), [1] build_jq_matrices() (in module mag4.magnon) (in module mag4.magnon.exchange), [1] build_magmom_lines() (in module mag4.vasp), [1] build_parser() (in module mag4.cli.bond_angles), [1] (in module mag4.cli.extract), [1] (in module mag4.cli.fourstate), [1] (in module mag4.cli.magnon), [1] build_qmesh() (in module mag4.magnon) (in module mag4.magnon.qmesh), [1]

build_reference_bath() (in module mag4) (in module mag4.spinconfig), [1] build_reference_from_couplings() (in module mag4.spinconfig), [1] build_reference_from_kvector() (in module mag4.spinconfig), [1] build_reference_from_magmom() (in module mag4.spinconfig), [1] build_table() (in module mag4.analysis) (in module mag4.analysis.wien2k), [1] build_udn_lines() (in module mag4) (in module mag4.wien2k), [1] build_unique_groups() (in module mag4.energy_mapping)

C

can_assign_unique_dimers() (in module mag4.dimers), [1] cbm_eV (mag4.energy.BandGap attribute), [1] cell (mag4.constants.CrystalData attribute), [1] (mag4.CrystalData attribute) check_coupling_spacing() (in module mag4) (in module mag4.dimers), [1] check_four_state_isolation() (in module mag4.supercell), [1] compress_angles() (in module mag4.analysis) (in module mag4.analysis.bond_angles), [1] compute_eigenvalues_all_q() (in module mag4.magnon) (in module mag4.magnon.exchange), [1] compute_j_values() (in module mag4) (in module mag4.extract), [1] compute_jring() (in module mag4.ring16) compute_magnon_dispersion() (in module mag4.magnon) (in module mag4.magnon.dispersion), [1] compute_pair_fingerprint() (in module mag4.geometry) compute_tc() (in module mag4.magnon) (in module mag4.magnon.tc), [1] compute_tc_lswt() (in module mag4.magnon) (in module mag4.magnon.tc), [1] computed (mag4.extract.JResult property), [1] (mag4.JResult property) config_dd (mag4.extract.Formula attribute), [1] (mag4.Formula attribute)

config_du (mag4.extract.Formula attribute), [1] (mag4.Formula attribute) config_energy_coefficients() (in module mag4.energy_mapping) config_ids (mag4.ring16.RingFormula property) config_indices (mag4.extract.Formula property), [1] (mag4.Formula property) config_ud (mag4.extract.Formula attribute), [1] (mag4.Formula attribute) config_uu (mag4.extract.Formula attribute), [1] (mag4.Formula attribute) ConfigSymmetry (class in mag4.wien2k), [1] converged (mag4.energy.EnergyResult attribute), [1], [2], [3] (mag4.EnergyResult attribute), [1] count_ring() (in module mag4.energy_mapping) coupling_name (mag4.constants.Dimer attribute), [1] (mag4.constants.FourStateConfig attribute), [1] (mag4.Dimer attribute) (mag4.FourStateConfig attribute) create_config_dirs() (in module mag4.vasp), [1] crystal_from_cif() (in module mag4) (in module mag4.io_cif), [1] crystal_to_pymatgen() (in module mag4.geometry) CrystalData (class in mag4) (class in mag4.constants), [1]

D

DEFAULT_KSPACING (in module mag4.vasp), [1] DEFAULT_MAX_ATOMS (in module mag4.energy_mapping) DEFAULT_REPORT_NAME (in module mag4.extract), [1] detect_report_method() (in module mag4.energy_mapping) diagnostics (mag4.energy.EnergyResult attribute), [1], [2], [3] (mag4.EnergyResult attribute), [1] Dimer (class in mag4) (class in mag4.constants), [1] dimer (mag4.constants.FourStateConfig attribute), [1] (mag4.FourStateConfig attribute) DIST_EQUIV_TOL (in module mag4.constants), [1]

distance (mag4.constants.Dimer attribute), [1] (mag4.Dimer attribute) distance_A (mag4.extract.Formula attribute), [1], [2], [3] (mag4.extract.JResult attribute), [1], [2], [3] (mag4.Formula attribute), [1] (mag4.JResult attribute), [1] dists (mag4.cli.magnon.ExtractedJs attribute), [1] divisor (mag4.extract.Formula attribute), [1] (mag4.Formula attribute) (mag4.ring16.RingFormula attribute) dropped (mag4.fit.FitResult attribute)

E

e0 (mag4.fit.FitResult attribute) edge (mag4.ring16.RingFormula attribute) (mag4.ring16.RingPlaquette attribute) elements (mag4.constants.CrystalData attribute), [1] (mag4.CrystalData attribute) energies_eV (mag4.extract.JResult attribute), [1], [2], [3] (mag4.JResult attribute), [1] energy_eV (mag4.energy.EnergyResult attribute), [1], [2], [3] (mag4.EnergyResult attribute), [1] EnergyResult (class in mag4) (class in mag4.energy), [1] enumerate_orders() (in module mag4.energy_mapping) error (mag4.extract.JResult attribute), [1], [2], [3] (mag4.JResult attribute), [1]

expand_supercell() (in module mag4) (in module mag4.supercell), [1] extract_moments_from_scf() (in module mag4.analysis) (in module mag4.analysis.wien2k), [1] extract_total_moment() (in module mag4.analysis) (in module mag4.analysis.wien2k), [1] extract_vasp_energy() (in module mag4) (in module mag4.energy), [1] extract_vasp_gap() (in module mag4.energy), [1] extract_wien2k_energy() (in module mag4) (in module mag4.energy), [1] extract_wien2k_gap() (in module mag4.energy), [1] ExtractedJs (class in mag4.cli.magnon), [1]

F

filter_symops_by_fingerprint() (in module mag4.geometry) find_all_dimer_directions() (in module mag4.supercell), [1] find_bridging_angles() (in module mag4.analysis) (in module mag4.analysis.bond_angles), [1] find_cases() (in module mag4.analysis) (in module mag4.analysis.wien2k), [1] find_dihedral_paths() (in module mag4.analysis.bond_angles), [1] find_dimer_direction() (in module mag4.supercell), [1] find_dimers() (in module mag4) (in module mag4.dimers), [1] find_instgen() (in module mag4) (in module mag4.wien2k), [1] find_optimal_supercell() (in module mag4.supercell), [1] find_report() (in module mag4.analysis.wien2k), [1] find_ring_supercell() (in module mag4.ring16) find_site() (in module mag4.lattice), [1] find_supercell_for_enumeration() (in module mag4.supercell), [1]

find_symmetry_ops() (in module mag4) (in module mag4.symmetry), [1] find_unique_configs() (in module mag4) (in module mag4.spinconfig), [1] fit_couplings() (in module mag4.fit) FitResult (class in mag4.fit) format_ring_formula() (in module mag4.ring16) Formula (class in mag4) (class in mag4.extract), [1] formula (mag4.extract.JResult attribute), [1], [2], [3] (mag4.JResult attribute), [1] FourStateConfig (class in mag4) (class in mag4.constants), [1] frac_coords_new (mag4.wien2k.ConfigSymmetry attribute), [1], [2], [3] frac_to_cart() (in module mag4) (in module mag4.lattice), [1] FUNCTIONAL_CHOICES (in module mag4.vasp), [1]

G

gap_eV (mag4.energy.BandGap attribute), [1] generate_four_states() (in module mag4) (in module mag4.spinconfig), [1] generate_ring_16() (in module mag4.ring16) get_cartesian_coords() (in module mag4) (in module mag4.lattice), [1] get_distance_shells() (in module mag4) (in module mag4.io_cif), [1] get_energy() (in module mag4) (in module mag4.energy), [1] get_inequivalent_sites() (in module mag4.magnon) (in module mag4.magnon.sublattice), [1] get_kpath() (in module mag4.magnon) (in module mag4.magnon.kpath), [1]

get_mm_distances() (in module mag4) (in module mag4.io_cif), [1] get_mm_pairs() (in module mag4.analysis.bond_angles), [1] get_spin_dirs_from_q0() (in module mag4.magnon) (in module mag4.magnon.ordering), [1] get_sublattice_bonds() (in module mag4.magnon) (in module mag4.magnon.sublattice), [1] group_inequivalent() (in module mag4) (in module mag4.io_cif), [1] group_inequivalent_geom() (in module mag4.geometry) group_into_shells() (in module mag4.analysis) (in module mag4.analysis.bond_angles), [1]

I

idx (mag4.constants.FourStateConfig attribute), [1] (mag4.FourStateConfig attribute) (mag4.ring16.RingPlaquette attribute) idx_a (mag4.constants.Dimer attribute), [1] (mag4.Dimer attribute)

idx_b (mag4.constants.Dimer attribute), [1] (mag4.Dimer attribute) incar_content() (in module mag4.vasp), [1] incomplete (mag4.extract.Formula attribute), [1], [2], [3] (mag4.Formula attribute), [1]

J

J_K (mag4.extract.JResult attribute), [1] (mag4.JResult attribute) J_meV (mag4.extract.JResult attribute), [1] (mag4.JResult attribute) j_values (mag4.cli.magnon.ExtractedJs attribute), [1] JResult (class in mag4) (class in mag4.extract), [1]

js2 (mag4.fit.FitResult attribute) JS2_eV (mag4.extract.JResult attribute), [1] (mag4.JResult attribute) JS2_meV (mag4.extract.JResult attribute), [1] (mag4.JResult attribute)

K

KB_MEV (in module mag4.constants), [1]

kept (mag4.fit.FitResult attribute)

L

label_a (mag4.constants.Dimer attribute), [1] (mag4.Dimer attribute) label_b (mag4.constants.Dimer attribute), [1] (mag4.Dimer attribute) labels (mag4.ring16.RingPlaquette attribute) last_dis (mag4.energy.EnergyResult attribute), [1] (mag4.EnergyResult attribute) last_dis_line (mag4.energy.EnergyResult attribute), [1] (mag4.EnergyResult attribute)

last_ene_line (mag4.energy.EnergyResult attribute), [1] (mag4.EnergyResult attribute) lattice_matrix (mag4.constants.CrystalData attribute), [1] (mag4.CrystalData attribute) lattice_matrix() (in module mag4) (in module mag4.lattice), [1] lattice_vectors (mag4.constants.CrystalData attribute), [1] (mag4.CrystalData attribute)

M

mag4 module mag4.analysis module mag4.analysis.bond_angles module, [1] mag4.analysis.wien2k module, [1] mag4.cli module mag4.cli.bond_angles module, [1] mag4.cli.extract module, [1] mag4.cli.extract_moments module, [1] mag4.cli.fourstate module, [1] mag4.cli.magnon module, [1] mag4.constants module, [1] mag4.dimers module, [1] mag4.energy module, [1] mag4.energy_mapping module mag4.extract module, [1] mag4.fit module mag4.geometry module mag4.io_cif module, [1] mag4.io_poscar module, [1] mag4.lattice module, [1] mag4.magnon module mag4.magnon.dispersion module, [1] mag4.magnon.exchange module, [1] mag4.magnon.kpath module, [1] mag4.magnon.ordering module, [1] mag4.magnon.plot module, [1] mag4.magnon.qmesh module, [1] mag4.magnon.report module, [1] mag4.magnon.sublattice module, [1] mag4.magnon.tc module, [1] mag4.pipeline module, [1] mag4.reports module, [1] mag4.ring16 module

mag4.spinconfig module, [1] mag4.supercell module, [1] mag4.symmetry module, [1] mag4.vasp module, [1] mag4.wien2k module, [1] magmom_to_udn() (in module mag4) (in module mag4.wien2k), [1] MagneticGroupInfo (class in mag4.wien2k), [1] main() (in module mag4.cli.bond_angles), [1] (in module mag4.cli.extract), [1] (in module mag4.cli.extract_moments), [1] (in module mag4.cli.fourstate), [1] (in module mag4.cli.magnon), [1] mapping_to_primitive (mag4.wien2k.ConfigSymmetry attribute), [1] max_corr (mag4.fit.FitResult attribute) metallic (mag4.energy.BandGap attribute), [1] module mag4 mag4.analysis mag4.analysis.bond_angles, [1] mag4.analysis.wien2k, [1] mag4.cli mag4.cli.bond_angles, [1] mag4.cli.extract, [1] mag4.cli.extract_moments, [1] mag4.cli.fourstate, [1] mag4.cli.magnon, [1] mag4.constants, [1] mag4.dimers, [1] mag4.energy, [1] mag4.energy_mapping mag4.extract, [1] mag4.fit mag4.geometry mag4.io_cif, [1] mag4.io_poscar, [1] mag4.lattice, [1] mag4.magnon mag4.magnon.dispersion, [1] mag4.magnon.exchange, [1] mag4.magnon.kpath, [1] mag4.magnon.ordering, [1] mag4.magnon.plot, [1] mag4.magnon.qmesh, [1] mag4.magnon.report, [1] mag4.magnon.sublattice, [1] mag4.magnon.tc, [1] mag4.pipeline, [1] mag4.reports, [1] mag4.ring16 mag4.spinconfig, [1] mag4.supercell, [1] mag4.symmetry, [1] mag4.vasp, [1] mag4.wien2k, [1] mpg_kind (mag4.wien2k.MagneticGroupInfo attribute), [1] mpg_symbol (mag4.wien2k.MagneticGroupInfo attribute), [1] msg_type (mag4.wien2k.MagneticGroupInfo attribute), [1] multiplicity (mag4.ring16.RingPlaquette attribute)

N

n_atoms (mag4.wien2k.ConfigSymmetry property), [1] n_data (mag4.fit.FitResult attribute) n_inequiv (mag4.wien2k.ConfigSymmetry property), [1] n_iter (mag4.energy.EnergyResult attribute), [1], [2], [3] (mag4.EnergyResult attribute), [1] n_param (mag4.fit.FitResult attribute) n_primed (mag4.wien2k.MagneticGroupInfo attribute), [1] n_unitary (mag4.wien2k.MagneticGroupInfo attribute), [1]

name (mag4.extract.Formula attribute), [1], [2], [3] (mag4.extract.JResult attribute), [1], [2], [3] (mag4.Formula attribute), [1] (mag4.JResult attribute), [1] nb_species (mag4.constants.CrystalData attribute), [1] (mag4.CrystalData attribute) new_to_old (mag4.wien2k.ConfigSymmetry attribute), [1], [2], [3] next_config_idx() (in module mag4.constants), [1] note (mag4.energy.BandGap attribute), [1]

O

og_number (mag4.wien2k.MagneticGroupInfo attribute), [1]

orbits (mag4.wien2k.ConfigSymmetry attribute), [1], [2], [3] origin_shift (mag4.wien2k.ConfigSymmetry attribute), [1], [2], [3]

P

parent_number (mag4.wien2k.MagneticGroupInfo attribute), [1] parent_symbol (mag4.wien2k.MagneticGroupInfo attribute), [1] parse_couplings() (in module mag4.cli.fourstate), [1] parse_energy_mapping_report() (in module mag4.energy_mapping) parse_j_values() (in module mag4.cli.magnon), [1] parse_j_values_file() (in module mag4.cli.magnon), [1] parse_kvector() (in module mag4.spinconfig), [1] parse_magmom_tokens() (in module mag4.spinconfig), [1] parse_ref_couplings() (in module mag4.spinconfig), [1] parse_ref_state() (in module mag4.cli.fourstate), [1] parse_report_config_cells() (in module mag4.extract), [1] parse_report_config_sz() (in module mag4.extract), [1] parse_report_formulas() (in module mag4) (in module mag4.extract), [1] parse_report_supercell() (in module mag4.extract), [1] parse_report_supercell_atoms() (in module mag4.extract), [1] parse_report_target_moment() (in module mag4.analysis.wien2k), [1] parse_report_tr_pairs() (in module mag4.extract), [1]

parse_ring_design() (in module mag4.ring16) parse_ring_report() (in module mag4.ring16) pbc_distance() (in module mag4.lattice), [1] plot_magnon_bands() (in module mag4.magnon) (in module mag4.magnon.plot), [1] point_group() (mag4.wien2k.MagneticGroupInfo method), [1] print_angles_for_shell() (in module mag4.analysis) (in module mag4.analysis.bond_angles), [1] print_header() (in module mag4.analysis) (in module mag4.analysis.bond_angles), [1] print_inequivalent() (in module mag4.reports), [1] print_j_table() (in module mag4.cli.extract), [1] print_mm_distances() (in module mag4.reports), [1] print_report() (in module mag4.magnon) (in module mag4.magnon.report), [1] (in module mag4.reports), [1] print_shell_summary() (in module mag4.analysis) (in module mag4.analysis.bond_angles), [1]

Q

quantise_angles() (in module mag4.geometry)

R

raw (mag4.extract.Formula attribute), [1], [2], [3] (mag4.Formula attribute), [1] read_all_energies() (in module mag4) (in module mag4.extract), [1] read_band_gap() (in module mag4.energy), [1] read_magnetization() (in module mag4.energy), [1] read_poscar() (in module mag4) (in module mag4.io_poscar), [1] read_site_moments() (in module mag4.energy), [1] read_struct_atom_counts() (in module mag4.extract), [1] read_vasp_magnetization() (in module mag4.energy), [1] read_vasp_site_moments() (in module mag4.energy), [1] read_wien2k_magnetization() (in module mag4.energy), [1] read_wien2k_struct_atom_count() (in module mag4.extract), [1] reduce_to_primitive() (in module mag4.geometry) reduce_to_wien2k_cell() (in module mag4.geometry)

reset_config_counter() (in module mag4.constants), [1] residuals (mag4.fit.FitResult attribute) resolve_kmesh() (in module mag4.vasp), [1] ring (mag4.cli.magnon.ExtractedJs attribute), [1] ring_chi() (in module mag4.ring16) ring_design_records() (in module mag4.ring16) ring_weights() (in module mag4.ring16) RingFormula (class in mag4.ring16) RingPlaquette (class in mag4.ring16) rms_dof_eV (mag4.fit.FitResult attribute) rms_eV (mag4.fit.FitResult attribute) rms_meV (mag4.cli.magnon.ExtractedJs attribute), [1] rotations (mag4.wien2k.ConfigSymmetry attribute), [1] run_cif_analysis() (in module mag4) (in module mag4.pipeline), [1] run_instgen() (in module mag4.wien2k), [1] RY_TO_EV (in module mag4.energy), [1]

S

se (mag4.fit.FitResult attribute) se_e0 (mag4.fit.FitResult attribute) select_ring_plaquettes() (in module mag4.energy_mapping) select_ring_quad() (in module mag4.ring16) short() (mag4.wien2k.MagneticGroupInfo method), [1] shortest_periodic_image() (in module mag4.supercell), [1] sigmas (mag4.cli.magnon.ExtractedJs attribute), [1] skipped (mag4.cli.magnon.ExtractedJs attribute), [1] source (mag4.energy.BandGap attribute), [1] (mag4.energy.EnergyResult attribute), [1], [2], [3] (mag4.EnergyResult attribute), [1]

spacegroup_number (mag4.wien2k.ConfigSymmetry attribute), [1] spacegroup_symbol (mag4.wien2k.ConfigSymmetry attribute), [1] spin (mag4.cli.magnon.ExtractedJs attribute), [1] spin_power() (in module mag4.fit) spin_vector (mag4.constants.FourStateConfig attribute), [1] (mag4.FourStateConfig attribute) state_label (mag4.constants.FourStateConfig attribute), [1] (mag4.FourStateConfig attribute) SYMMORPHIC_SG_NUMBERS (in module mag4.wien2k), [1]

T

target_species (mag4.constants.CrystalData attribute), [1] (mag4.CrystalData attribute) terms (mag4.ring16.RingFormula attribute) time_reversal_pairs() (in module mag4.spinconfig), [1]

total_atoms (mag4.constants.CrystalData attribute), [1] (mag4.CrystalData attribute) translations (mag4.wien2k.ConfigSymmetry attribute), [1] type_roman (mag4.wien2k.MagneticGroupInfo property), [1]

U

uni_number (mag4.wien2k.MagneticGroupInfo attribute), [1]

V

vbm_eV (mag4.energy.BandGap attribute), [1]

vif (mag4.fit.FitResult attribute)

W

wien2k_label() (in module mag4.wien2k), [1] write_case_inst_files() (in module mag4) (in module mag4.wien2k), [1] write_case_struct_files() (in module mag4) (in module mag4.wien2k), [1] write_energy_mapping_report() (in module mag4.energy_mapping) write_incar() (in module mag4.vasp), [1] write_j_values_dat() (in module mag4) (in module mag4.extract), [1] write_job_scripts() (in module mag4.wien2k), [1]

write_kpoints() (in module mag4.vasp), [1] write_poscar() (in module mag4) (in module mag4.io_poscar), [1] write_report() (in module mag4.analysis.bond_angles), [1] write_ring_report() (in module mag4.ring16) write_struct_file() (in module mag4) (in module mag4.wien2k), [1] write_struct_file_symmetric() (in module mag4.wien2k), [1] write_stub_struct() (in module mag4.wien2k), [1] write_symmetric_case_files() (in module mag4.wien2k), [1]

X

XC_CHOICES (in module mag4.vasp), [1]