LICENSE
README.md
pyproject.toml
CrystOD.egg-info/PKG-INFO
CrystOD.egg-info/SOURCES.txt
CrystOD.egg-info/dependency_links.txt
CrystOD.egg-info/entry_points.txt
CrystOD.egg-info/requires.txt
CrystOD.egg-info/top_level.txt
crystod/CIR_data.txt.gz
crystod/__init__.py
crystod/__main__.py
crystod/_api.py
crystod/_optional.py
crystod/_overlap_page.py
crystod/atomic_levels.py
crystod/band_pyscf.py
crystod/basis_function.py
crystod/brillouin_zone.py
crystod/bz.py
crystod/bz_supercell.py
crystod/correlation.py
crystod/coset.py
crystod/crystal_orbital_diagram.py
crystod/crystal_orbital_overlap.py
crystod/crystal_orbital_pyscf.py
crystod/crystal_orbital_spgrep.py
crystod/crystal_orbital_vasp.py
crystod/decompose_irrep.py
crystod/direct_product.py
crystod/dirpro_line_names.py
crystod/dos_pyscf.py
crystod/extract_irrep.py
crystod/generate_basis_function.py
crystod/group.py
crystod/invariants.py
crystod/irreptables_compat.py
crystod/isoir.py
crystod/isotropy_subgroup.py
crystod/isotropy_table.py
crystod/ligand_field.py
crystod/mag.py
crystod/magnetic_group.py
crystod/md.py
crystod/md_projection.py
crystod/md_summary.py
crystod/mo_diagram.py
crystod/mo_diagram_fragment.py
crystod/mo_diagram_pyscf.py
crystod/modulation.py
crystod/mol.py
crystod/molecular_salc.py
crystod/mp_search.py
crystod/multiplet.py
crystod/multiplet_energy.py
crystod/multiplet_visualize.py
crystod/operations.py
crystod/orbital_hybridization_spgrep.py
crystod/phonon.py
crystod/phonon_activity.py
crystod/phonon_fatband.py
crystod/phonon_irreps.py
crystod/phonon_lt.py
crystod/phonon_subgroups.py
crystod/phonon_vector.py
crystod/point_charge_field.py
crystod/poscar2cif.py
crystod/runtime_compat.py
crystod/salc.py
crystod/search.py
crystod/secondary_order_parameter.py
crystod/selection_rules.py
crystod/show_kpoints.py
crystod/space_group_setting.py
crystod/spacegroup_product.py
crystod/spglib_compat.py
crystod/spin_basis.py
crystod/star_of_k.py
crystod/subgroup_graph.py
crystod/symmetry_adapted_modes.py
crystod/symmetry_mode.py
crystod/tensor_form.py
crystod/vasp_io.py
crystod/vasp_wavecar.py
crystod/vesta_element_rgb.json
crystod/vibration_modes.py
crystod/vibration_viewer.py
crystod/visualize_basis.py
crystod/visualize_eht.py
crystod/visualize_pyscf.py
crystod/wavecar_irreps.py
crystod/xdatcar_adp.py
crystod/xrd.py
crystod/xrd_pattern.py
crystod/xrd_superlattice.py
crystod/cli/__init__.py
crystod/cli/bz.py
crystod/cli/common.py
crystod/cli/example.py
crystod/cli/group.py
crystod/cli/mag.py
crystod/cli/main.py
crystod/cli/md.py
crystod/cli/mol.py
crystod/cli/phonon.py
crystod/cli/search.py
crystod/cli/xrd.py
crystod/examples/221_PPOSCAR_ScF3
crystod/examples/221_PPOSCAR_SrTiO3
crystod/examples/FORCE_SETS_SrTiO3
crystod/examples/README
crystod/examples/XYZ_CH4.xyz
crystod/examples/XYZ_NH3.xyz
crystod/examples/__init__.py
crystod/examples/index.json
crystod/examples/01_wigner_d/README
crystod/examples/01_wigner_d/demo_wigner_d.py
crystod/examples/02_salc/README
crystod/examples/03_hybridization/221_PPOSCAR_ScF3
crystod/examples/03_hybridization/221_PPOSCAR_SrTiO3
crystod/examples/03_hybridization/99_PPOSCAR_BaTiO3
crystod/examples/03_hybridization/README
crystod/examples/03_hybridization/vasp_CaF2/README
crystod/examples/03_hybridization/vasp_CaF2/BAND/EIGENVAL.gz
crystod/examples/03_hybridization/vasp_CaF2/BAND/OUTCAR
crystod/examples/03_hybridization/vasp_CaF2/BAND/POSCAR
crystod/examples/03_hybridization/vasp_CaF2/BAND/PROCAR.gz
crystod/examples/03_hybridization/vasp_CaF2/BAND_sublattice1/EIGENVAL.gz
crystod/examples/03_hybridization/vasp_CaF2/BAND_sublattice1/OUTCAR
crystod/examples/03_hybridization/vasp_CaF2/BAND_sublattice1/POSCAR
crystod/examples/03_hybridization/vasp_CaF2/BAND_sublattice1/PROCAR.gz
crystod/examples/03_hybridization/vasp_CaF2/BAND_sublattice2/EIGENVAL.gz
crystod/examples/03_hybridization/vasp_CaF2/BAND_sublattice2/OUTCAR
crystod/examples/03_hybridization/vasp_CaF2/BAND_sublattice2/POSCAR
crystod/examples/03_hybridization/vasp_CaF2/BAND_sublattice2/PROCAR.gz
crystod/examples/03_hybridization/vasp_SrTiO3/POSCAR-finish
crystod/examples/03_hybridization/vasp_SrTiO3/README
crystod/examples/03_hybridization/vasp_SrTiO3/BAND/EIGENVAL.gz
crystod/examples/03_hybridization/vasp_SrTiO3/BAND/OUTCAR
crystod/examples/03_hybridization/vasp_SrTiO3/BAND/POSCAR
crystod/examples/03_hybridization/vasp_SrTiO3/BAND/PROCAR.gz
crystod/examples/03_hybridization/vasp_SrTiO3/BAND_sublattice1/band/EIGENVAL.gz
crystod/examples/03_hybridization/vasp_SrTiO3/BAND_sublattice1/band/OUTCAR
crystod/examples/03_hybridization/vasp_SrTiO3/BAND_sublattice1/band/POSCAR
crystod/examples/03_hybridization/vasp_SrTiO3/BAND_sublattice1/band/PROCAR.gz
crystod/examples/03_hybridization/vasp_SrTiO3/BAND_sublattice2/EIGENVAL.gz
crystod/examples/03_hybridization/vasp_SrTiO3/BAND_sublattice2/OUTCAR
crystod/examples/03_hybridization/vasp_SrTiO3/BAND_sublattice2/POSCAR
crystod/examples/03_hybridization/vasp_SrTiO3/BAND_sublattice2/PROCAR.gz
crystod/examples/03_hybridization/vasp_wavecar/InP_SOC/INCAR
crystod/examples/03_hybridization/vasp_wavecar/InP_SOC/KPOINTS
crystod/examples/03_hybridization/vasp_wavecar/InP_SOC/OUTCAR
crystod/examples/03_hybridization/vasp_wavecar/InP_SOC/POSCAR
crystod/examples/03_hybridization/vasp_wavecar/InP_SOC/README
crystod/examples/03_hybridization/vasp_wavecar/InP_SOC/WAVECAR
crystod/examples/03_hybridization/vasp_wavecar/SrTiO3/INCAR
crystod/examples/03_hybridization/vasp_wavecar/SrTiO3/KPOINTS
crystod/examples/03_hybridization/vasp_wavecar/SrTiO3/OUTCAR
crystod/examples/03_hybridization/vasp_wavecar/SrTiO3/POSCAR
crystod/examples/03_hybridization/vasp_wavecar/SrTiO3/README
crystod/examples/03_hybridization/vasp_wavecar/SrTiO3/WAVECAR
crystod/examples/04_selection_rules/POSCAR_Cu2O
crystod/examples/04_selection_rules/README
crystod/examples/04_selection_rules/api.py
crystod/examples/05_star_of_k/README
crystod/examples/06_visualized_basis/CeO2_Fm-3m/225_PPOSCAR_CeO2
crystod/examples/06_visualized_basis/CeO2_Fm-3m/README
crystod/examples/06_visualized_basis/ScF3_Pm-3m/221_PPOSCAR_ScF3
crystod/examples/06_visualized_basis/ScF3_Pm-3m/README
crystod/examples/06_visualized_basis/TiO2_P42mnm/136_PPOSCAR_TiO2
crystod/examples/06_visualized_basis/TiO2_P42mnm/README
crystod/examples/08_direct_product/README
crystod/examples/09_symmetric_square/README
crystod/examples/10_decompose_irrep/README
crystod/examples/11_ligand_field_split/README
crystod/examples/12_basis_function/README
crystod/examples/13_tensor_form/README
crystod/examples/14_generate_basis_function/README
crystod/examples/15_show_coset/README
crystod/examples/16_correlate/README
crystod/examples/17_isotropy_subgroup/README
crystod/examples/18_invariants/README
crystod/examples/19_child_lookup/README
crystod/examples/20_subgroup_graph/README
crystod/examples/21_multiplet/README
crystod/examples/22_poscar2cif/14_PPOSCAR_ZrO2
crystod/examples/22_poscar2cif/221_PPOSCAR_ScF3
crystod/examples/22_poscar2cif/221_PPOSCAR_SrTiO3.cif
crystod/examples/22_poscar2cif/225_PPOSCAR_NaCl
crystod/examples/22_poscar2cif/POSCAR_CaTiO3_Pnma
crystod/examples/22_poscar2cif/POSCAR_La3Ni2O7_Cmcm.cif
crystod/examples/22_poscar2cif/README
crystod/examples/23_symmetry_mode/137_PPOSCAR_ZrO2.cif
crystod/examples/23_symmetry_mode/139_PPOSCAR_La3Ni2O7.cif
crystod/examples/23_symmetry_mode/140_PPOSCAR_SrTiO3.cif
crystod/examples/23_symmetry_mode/167_PPOSCAR_AlF3.cif
crystod/examples/23_symmetry_mode/221_PPOSCAR_AlF3.cif
crystod/examples/23_symmetry_mode/221_PPOSCAR_BaTiO3.cif
crystod/examples/23_symmetry_mode/221_PPOSCAR_CaTiO3.cif
crystod/examples/23_symmetry_mode/221_PPOSCAR_SrTiO3.cif
crystod/examples/23_symmetry_mode/225_PPOSCAR_ZrO2.cif
crystod/examples/23_symmetry_mode/62_PPOSCAR_CaTiO3.cif
crystod/examples/23_symmetry_mode/63_PPOSCAR_La3Ni2O7.cif
crystod/examples/23_symmetry_mode/99_PPOSCAR_BaTiO3.cif
crystod/examples/23_symmetry_mode/POSCAR_FeS2_P1_fcc2
crystod/examples/23_symmetry_mode/POSCAR_FeS2_Pa-3
crystod/examples/23_symmetry_mode/POSCAR_GaN2_P21
crystod/examples/23_symmetry_mode/POSCAR_GaN2_P6mmm
crystod/examples/23_symmetry_mode/POSCAR_K2SeO4_Pna21.cif
crystod/examples/23_symmetry_mode/POSCAR_K2SeO4_Pnma.cif
crystod/examples/23_symmetry_mode/POSCAR_KGeCl3_Cm
crystod/examples/23_symmetry_mode/POSCAR_KGeCl3_P4mmm_pseudo
crystod/examples/23_symmetry_mode/POSCAR_La3Ni2O7_Cmcm.cif
crystod/examples/23_symmetry_mode/POSCAR_La3Ni2O7_I4mmm.cif
crystod/examples/23_symmetry_mode/POSCAR_ScF3_Pbnm
crystod/examples/23_symmetry_mode/POSCAR_SeO2_Cmme_pseudo
crystod/examples/23_symmetry_mode/POSCAR_SeO2_Pmc21
crystod/examples/23_symmetry_mode/README
crystod/examples/25_brillouin_zone/README
crystod/examples/26_bz_supercell/README
crystod/examples/28_phonon_irrep/BaTiO3_P4mm/99_PPOSCAR_BaTiO3
crystod/examples/28_phonon_irrep/BaTiO3_P4mm/FORCE_SETS
crystod/examples/28_phonon_irrep/BaTiO3_P4mm/README
crystod/examples/28_phonon_irrep/ScF3_Pm-3m/221_PPOSCAR_ScF3
crystod/examples/28_phonon_irrep/ScF3_Pm-3m/FORCE_SETS
crystod/examples/28_phonon_irrep/ScF3_Pm-3m/README
crystod/examples/28_phonon_irrep/Si_Fd-3m/227_PPOSCAR_Si
crystod/examples/28_phonon_irrep/Si_Fd-3m/FORCE_SETS
crystod/examples/28_phonon_irrep/Si_Fd-3m/README
crystod/examples/28_phonon_irrep/SrTiO3_Pm-3m/221_PPOSCAR_SrTiO3
crystod/examples/28_phonon_irrep/SrTiO3_Pm-3m/FORCE_SETS
crystod/examples/28_phonon_irrep/SrTiO3_Pm-3m/README
crystod/examples/29_phonon_activity/README
crystod/examples/30_phonon_fatband/ScF3_Pm-3m/221_PPOSCAR_ScF3
crystod/examples/30_phonon_fatband/ScF3_Pm-3m/BORN
crystod/examples/30_phonon_fatband/ScF3_Pm-3m/FORCE_SETS
crystod/examples/30_phonon_fatband/ScF3_Pm-3m/README
crystod/examples/30_phonon_fatband/SrTiO3_Pm-3m/221_PPOSCAR_SrTiO3
crystod/examples/30_phonon_fatband/SrTiO3_Pm-3m/FORCE_SETS
crystod/examples/30_phonon_fatband/SrTiO3_Pm-3m/README
crystod/examples/31_phonon_lt/ScF3_Pm-3m/221_PPOSCAR_ScF3
crystod/examples/31_phonon_lt/ScF3_Pm-3m/BORN
crystod/examples/31_phonon_lt/ScF3_Pm-3m/FORCE_SETS
crystod/examples/31_phonon_lt/ScF3_Pm-3m/README
crystod/examples/31_phonon_lt/Si_Fd-3m/227_PPOSCAR_Si
crystod/examples/31_phonon_lt/Si_Fd-3m/FORCE_SETS
crystod/examples/31_phonon_lt/Si_Fd-3m/README
crystod/examples/32_phonon_vector/BaTiO3_P4mm/99_PPOSCAR_BaTiO3
crystod/examples/32_phonon_vector/BaTiO3_P4mm/FORCE_SETS
crystod/examples/32_phonon_vector/BaTiO3_P4mm/README
crystod/examples/32_phonon_vector/Si_Fd-3m/227_PPOSCAR_Si
crystod/examples/32_phonon_vector/Si_Fd-3m/FORCE_SETS
crystod/examples/32_phonon_vector/Si_Fd-3m/README
crystod/examples/32_phonon_vector/Sr3Ti2O7_I4mmm/139_PPOSCAR_Sr3Ti2O7
crystod/examples/32_phonon_vector/Sr3Ti2O7_I4mmm/FORCE_SETS
crystod/examples/32_phonon_vector/Sr3Ti2O7_I4mmm/README
crystod/examples/33_modulation/ScF3_Pm-3m/221_PPOSCAR_ScF3
crystod/examples/33_modulation/ScF3_Pm-3m/FORCE_SETS
crystod/examples/33_modulation/ScF3_Pm-3m/POSCAR_I4mcm_1
crystod/examples/33_modulation/ScF3_Pm-3m/POSCAR_I4mcm_2
crystod/examples/33_modulation/ScF3_Pm-3m/POSCAR_I4mcm_3
crystod/examples/33_modulation/ScF3_Pm-3m/POSCAR_Pbnm
crystod/examples/33_modulation/ScF3_Pm-3m/README
crystod/examples/33_modulation/ScF3_Pm-3m/phonopy_params.yaml
crystod/examples/33_modulation/Sr3Ti2O7_I4mmm/139_PPOSCAR_Sr3Ti2O7
crystod/examples/33_modulation/Sr3Ti2O7_I4mmm/FORCE_SETS
crystod/examples/33_modulation/Sr3Ti2O7_I4mmm/README
crystod/examples/34_vibration/ScF3_Pm-3m/221_PPOSCAR_ScF3
crystod/examples/34_vibration/ScF3_Pm-3m/README
crystod/examples/36_spin_basis/AlNi3_Pm-3m/221_PPOSCAR_AlNi3
crystod/examples/36_spin_basis/AlNi3_Pm-3m/README
crystod/examples/36_spin_basis/La2CuO4_I4mmm/139_PPOSCAR_La2CuO4
crystod/examples/36_spin_basis/La2CuO4_I4mmm/README
crystod/examples/36_spin_basis/La3Ni2O7_Cmcm/63_PPOSCAR_La3Ni2O7
crystod/examples/36_spin_basis/La3Ni2O7_Cmcm/README
crystod/examples/36_spin_basis/La3Ni2O7_I4mmm/139_PPOSCAR_La3Ni2O7
crystod/examples/36_spin_basis/La3Ni2O7_I4mmm/X/README
crystod/examples/36_spin_basis/La3Ni2O7_I4mmm/X2/README
crystod/examples/36_spin_basis/LuFeO3_P63cm/185_PPOSCAR_LuFeO3
crystod/examples/36_spin_basis/LuFeO3_P63cm/README
crystod/examples/36_spin_basis/Y2Ir2O7_Fd-3m/227_PPOSCAR_Y2Ir2O7
crystod/examples/36_spin_basis/Y2Ir2O7_Fd-3m/README
crystod/examples/37_magnetic_group/167_PPOSCAR_Cr2O3
crystod/examples/37_magnetic_group/README
crystod/examples/39_xdatcar2adp/ScF3_Pm-3m_NpT_300K/README
crystod/examples/39_xdatcar2adp/ScF3_Pm-3m_NpT_300K/XDATCAR_every10
crystod/examples/40_md_projection/README
crystod/examples/40_md_projection/XDATCAR_I4mcm_1
crystod/examples/40_md_projection/XDATCAR_synthetic
crystod/examples/40_md_projection/make_xdatcar.py
crystod/examples/42_molecular_salc/README
crystod/examples/42_molecular_salc/XYZ_CH4.xyz
crystod/examples/42_molecular_salc/XYZ_NH3.xyz
crystod/examples/42_molecular_salc/XYZ_O2.xyz
crystod/examples/43_molod/README
crystod/examples/43_molod/XYZ_C6H6.xyz
crystod/examples/43_molod/XYZ_CH3OH.xyz
crystod/examples/43_molod/XYZ_CH4.xyz
crystod/examples/43_molod/XYZ_H2O.xyz
crystod/examples/43_molod/XYZ_NH3.xyz
crystod/examples/43_molod/XYZ_O2.xyz
crystod/examples/43_molod/XYZ_SF6.xyz
crystod/examples/45_python_api/README
crystod/examples/45_python_api/macer_subgroup_bridge.py
crystod/examples/46_xrd_pattern/ScF3_Pm-3m/221_PPOSCAR_ScF3
crystod/examples/46_xrd_pattern/ScF3_Pm-3m/README
crystod/examples/46_xrd_pattern/SrTiO3_Pm-3m/221_PPOSCAR_SrTiO3
crystod/examples/46_xrd_pattern/SrTiO3_Pm-3m/README
crystod/examples/47_xrd_superlattice/README
crystod/examples/48_mp_search/README
crystod/examples/test_POSCARs/10_PPOSCAR_MnO2
crystod/examples/test_POSCARs/136_PPOSCAR_TiO2
crystod/examples/test_POSCARs/139_PPOSCAR_Sr3Ti2O7
crystod/examples/test_POSCARs/140_PPOSCAR_SrTiO3.cif
crystod/examples/test_POSCARs/14_PPOSCAR_ZrO2
crystod/examples/test_POSCARs/166_PPOSCAR_Bi
crystod/examples/test_POSCARs/186_PPOSCAR_ZnO
crystod/examples/test_POSCARs/221_PPOSCAR_AlNi3
crystod/examples/test_POSCARs/221_PPOSCAR_ScF3
crystod/examples/test_POSCARs/221_PPOSCAR_SrTiO3
crystod/examples/test_POSCARs/221_PPOSCAR_SrTiO3.cif
crystod/examples/test_POSCARs/224_PPOSCAR_Ag2O
crystod/examples/test_POSCARs/225_PPOSCAR_NaCl
crystod/examples/test_POSCARs/227_PPOSCAR_Si
crystod/examples/test_POSCARs/229_PPOSCAR_Fe
crystod/examples/test_POSCARs/58_PPOSCAR_MnO2
crystod/examples/test_POSCARs/62_PPOSCAR_CaTiO3
crystod/examples/test_POSCARs/83_PPOSCAR_Ti2Ga3
crystod/examples/test_XYZs/XYZ_CH4.xyz
crystod/examples/test_XYZs/XYZ_H2O.xyz
crystod/examples/test_XYZs/XYZ_NH3.xyz
crystod/examples/test_XYZs/XYZ_O2.xyz
crystod/examples/test_XYZs/XYZ_SF6.xyz