├── .github └── workflows │ ├── build.yml │ └── pythonapp.yml ├── .gitignore ├── CModules ├── LinAlg.c ├── LinAlg.h ├── wrapper.c └── wrapper3.c ├── CellConstructor Installation Guide.md ├── FModules ├── constants.f90 ├── contract_two_phonon_propagator.f90 ├── cryst_to_car.f90 ├── eff_charge_interp.f90 ├── eqvect.f90 ├── error_handler.f90 ├── fc_supercell_from_dyn.f90 ├── flush_unit.f90 ├── from_matdyn.f90 ├── get_equivalent_atoms.f90 ├── get_latvec.f90 ├── get_lf.f90 ├── get_q_grid_fast.f90 ├── get_scattering_q_grid.f90 ├── get_translations.f90 ├── interp.f90 ├── invmat.f90 ├── io_global.f90 ├── kind.f90 ├── q2qstar_out.f90 ├── q_gen.f90 ├── recips.f90 ├── rotate_and_add_dyn.f90 ├── second_order_ASR.f90 ├── second_order_centering.f90 ├── set_asr.f90 ├── set_tau.f90 ├── sgam_ph.f90 ├── smallgq.f90 ├── star_q.f90 ├── symdynph_gq_new.f90 ├── symm_base.f90 ├── symm_matrix.f90 ├── symmetry_high_rank.f90 ├── symvector.f90 ├── third_order_ASR.f90 ├── third_order_centering.f90 ├── third_order_cond.f90 ├── third_order_cond_centering.f90 ├── third_order_dynbubble.f90 ├── third_order_interpol.f90 ├── trntnsc.f90 └── unwrap_tensors.f90 ├── LICENSE.md ├── MANIFEST.in ├── README.md ├── UserGuide ├── Makefile ├── apireference.rst ├── conf.py ├── developerguide.rst ├── gettingstarted.rst ├── index.rst ├── intro.rst └── make.bat ├── cellconstructor ├── AnharmonicForceFields.py ├── Bands.py ├── ForceTensor.py ├── Manipulate.py ├── Methods.py ├── Moro_object.py ├── Phonons.py ├── Settings.py ├── Spectral.py ├── Structure.py ├── SymData │ ├── 15.dat │ ├── 36.dat │ ├── 36_red.dat │ ├── 60.dat │ ├── 64.bcs │ ├── 64.dat │ └── convert_sym.py ├── ThermalConductivity.py ├── Timer.py ├── Units.py ├── __init__.py ├── calculators.py └── symmetries.py ├── meson.build ├── meson.build.secondorder ├── meson.build.thermal_conductivity ├── meson.build.thirdorder ├── meson.build_symph ├── meson.options ├── old_setup.py ├── pyproject.toml ├── requirements.txt ├── requirements2.txt ├── scripts ├── cellconstructor_test.py ├── symmetrize_dynmat.py └── view_scf_atoms.py ├── setup-EB-foss-Python.py ├── setup-EB-intel-Python.py ├── tests ├── CorrelatedHarmonicSampling │ ├── INFO.txt │ ├── dyn1 │ ├── dyn2 │ ├── generate_correlated_sampling.py │ └── population1 │ │ ├── disp_1.dat │ │ ├── disp_10.dat │ │ ├── disp_100.dat │ │ ├── disp_11.dat │ │ ├── disp_12.dat │ │ ├── disp_13.dat │ │ ├── disp_14.dat │ │ ├── disp_15.dat │ │ ├── disp_16.dat │ │ ├── disp_17.dat │ │ ├── disp_18.dat │ │ ├── disp_19.dat │ │ ├── disp_2.dat │ │ ├── disp_20.dat │ │ ├── disp_21.dat │ │ ├── disp_22.dat │ │ ├── disp_23.dat │ │ ├── disp_24.dat │ │ ├── disp_25.dat │ │ ├── disp_26.dat │ │ ├── disp_27.dat │ │ ├── disp_28.dat │ │ ├── disp_29.dat │ │ ├── disp_3.dat │ │ ├── disp_30.dat │ │ ├── disp_31.dat │ │ ├── disp_32.dat │ │ ├── disp_33.dat │ │ ├── disp_34.dat │ │ ├── disp_35.dat │ │ ├── disp_36.dat │ │ ├── disp_37.dat │ │ ├── disp_38.dat │ │ ├── disp_39.dat │ │ ├── disp_4.dat │ │ ├── disp_40.dat │ │ ├── disp_41.dat │ │ ├── disp_42.dat │ │ ├── disp_43.dat │ │ ├── disp_44.dat │ │ ├── disp_45.dat │ │ ├── disp_46.dat │ │ ├── disp_47.dat │ │ ├── disp_48.dat │ │ ├── disp_49.dat │ │ ├── disp_5.dat │ │ ├── disp_50.dat │ │ ├── disp_51.dat │ │ ├── disp_52.dat │ │ ├── disp_53.dat │ │ ├── disp_54.dat │ │ ├── disp_55.dat │ │ ├── disp_56.dat │ │ ├── disp_57.dat │ │ ├── disp_58.dat │ │ ├── disp_59.dat │ │ ├── disp_6.dat │ │ ├── disp_60.dat │ │ ├── disp_61.dat │ │ ├── disp_62.dat │ │ ├── disp_63.dat │ │ ├── disp_64.dat │ │ ├── disp_65.dat │ │ ├── disp_66.dat │ │ ├── disp_67.dat │ │ ├── disp_68.dat │ │ ├── disp_69.dat │ │ ├── disp_7.dat │ │ ├── disp_70.dat │ │ ├── disp_71.dat │ │ ├── disp_72.dat │ │ ├── disp_73.dat │ │ ├── disp_74.dat │ │ ├── disp_75.dat │ │ ├── disp_76.dat │ │ ├── disp_77.dat │ │ ├── disp_78.dat │ │ ├── disp_79.dat │ │ ├── disp_8.dat │ │ ├── disp_80.dat │ │ ├── disp_81.dat │ │ ├── disp_82.dat │ │ ├── disp_83.dat │ │ ├── disp_84.dat │ │ ├── disp_85.dat │ │ ├── disp_86.dat │ │ ├── disp_87.dat │ │ ├── disp_88.dat │ │ ├── disp_89.dat │ │ ├── disp_9.dat │ │ ├── disp_90.dat │ │ ├── disp_91.dat │ │ ├── disp_92.dat │ │ ├── disp_93.dat │ │ ├── disp_94.dat │ │ ├── disp_95.dat │ │ ├── disp_96.dat │ │ ├── disp_97.dat │ │ ├── disp_98.dat │ │ └── disp_99.dat ├── ImportFromPhonons │ └── test_asephonons.py ├── IsolateLayer │ ├── Hydrogen.scf │ └── TestIsolateLayer.py ├── ReadPhOutput │ ├── dyn_1 │ ├── dyn_2 │ ├── dyn_3 │ ├── phonon.pho │ └── test_add_tensor.py ├── TestASR │ └── asr_scha.py ├── TestASR_1D │ ├── dynmat1 │ └── test_asr_1d.py ├── TestAdjustQStar │ ├── dyn_P.3500 │ ├── dyn_P.3501 │ ├── dyn_P.35010 │ ├── dyn_P.350100 │ ├── dyn_P.350101 │ ├── dyn_P.350102 │ ├── dyn_P.350103 │ ├── dyn_P.350104 │ ├── dyn_P.350105 │ ├── dyn_P.350106 │ ├── dyn_P.350107 │ ├── dyn_P.350108 │ ├── dyn_P.350109 │ ├── dyn_P.35011 │ ├── dyn_P.350110 │ ├── dyn_P.350111 │ ├── dyn_P.350112 │ ├── dyn_P.35012 │ ├── dyn_P.35013 │ ├── dyn_P.35014 │ ├── dyn_P.35015 │ ├── dyn_P.35016 │ ├── dyn_P.35017 │ ├── dyn_P.35018 │ ├── dyn_P.35019 │ ├── dyn_P.3502 │ ├── dyn_P.35020 │ ├── dyn_P.35021 │ ├── dyn_P.35022 │ ├── dyn_P.35023 │ ├── dyn_P.35024 │ ├── dyn_P.35025 │ ├── dyn_P.35026 │ ├── dyn_P.35027 │ ├── dyn_P.35028 │ ├── dyn_P.35029 │ ├── dyn_P.3503 │ ├── dyn_P.35030 │ ├── dyn_P.35031 │ ├── dyn_P.35032 │ ├── dyn_P.35033 │ ├── dyn_P.35034 │ ├── dyn_P.35035 │ ├── dyn_P.35036 │ ├── dyn_P.35037 │ ├── dyn_P.35038 │ ├── dyn_P.35039 │ ├── dyn_P.3504 │ ├── dyn_P.35040 │ ├── dyn_P.35041 │ ├── dyn_P.35042 │ ├── dyn_P.35043 │ ├── dyn_P.35044 │ ├── dyn_P.35045 │ ├── dyn_P.35046 │ ├── dyn_P.35047 │ ├── dyn_P.35048 │ ├── dyn_P.35049 │ ├── dyn_P.3505 │ ├── dyn_P.35050 │ ├── dyn_P.35051 │ ├── dyn_P.35052 │ ├── dyn_P.35053 │ ├── dyn_P.35054 │ ├── dyn_P.35055 │ ├── dyn_P.35056 │ ├── dyn_P.35057 │ ├── dyn_P.35058 │ ├── dyn_P.35059 │ ├── dyn_P.3506 │ ├── dyn_P.35060 │ ├── dyn_P.35061 │ ├── dyn_P.35062 │ ├── dyn_P.35063 │ ├── dyn_P.35064 │ ├── dyn_P.35065 │ ├── dyn_P.35066 │ ├── dyn_P.35067 │ ├── dyn_P.35068 │ ├── dyn_P.35069 │ ├── dyn_P.3507 │ ├── dyn_P.35070 │ ├── dyn_P.35071 │ ├── dyn_P.35072 │ ├── dyn_P.35073 │ ├── dyn_P.35074 │ ├── dyn_P.35075 │ ├── dyn_P.35076 │ ├── dyn_P.35077 │ ├── dyn_P.35078 │ ├── dyn_P.35079 │ ├── dyn_P.3508 │ ├── dyn_P.35080 │ ├── dyn_P.35081 │ ├── dyn_P.35082 │ ├── dyn_P.35083 │ ├── dyn_P.35084 │ ├── dyn_P.35085 │ ├── dyn_P.35086 │ ├── dyn_P.35087 │ ├── dyn_P.35088 │ ├── dyn_P.35089 │ ├── dyn_P.3509 │ ├── dyn_P.35090 │ ├── dyn_P.35091 │ ├── dyn_P.35092 │ ├── dyn_P.35093 │ ├── dyn_P.35094 │ ├── dyn_P.35095 │ ├── dyn_P.35096 │ ├── dyn_P.35097 │ ├── dyn_P.35098 │ ├── dyn_P.35099 │ └── test_adjust_qstar.py ├── TestConventionalCell │ ├── conventional_cell.scf │ ├── hydrogen.scf │ ├── primitive_cell.scf │ └── test_cell_convertion.py ├── TestDiagonalizeSupercell │ ├── prova1 │ ├── prova2 │ ├── prova3 │ ├── prova4 │ └── test_diag_sup.py ├── TestDiagonalizeSymmetries │ └── test_diagsymmetries.py ├── TestEffChargeInterp │ ├── dyn0 │ ├── dyn1 │ ├── dyn10 │ ├── dyn11 │ ├── dyn12 │ ├── dyn13 │ ├── dyn14 │ ├── dyn15 │ ├── dyn16 │ ├── dyn17 │ ├── dyn18 │ ├── dyn19 │ ├── dyn2 │ ├── dyn20 │ ├── dyn21 │ ├── dyn22 │ ├── dyn23 │ ├── dyn24 │ ├── dyn25 │ ├── dyn26 │ ├── dyn27 │ ├── dyn28 │ ├── dyn29 │ ├── dyn3 │ ├── dyn30 │ ├── dyn31 │ ├── dyn32 │ ├── dyn4 │ ├── dyn5 │ ├── dyn6 │ ├── dyn7 │ ├── dyn8 │ ├── dyn9 │ ├── matdyn.in │ ├── matdyn_dyn │ ├── q2r.in │ ├── test_eff_interpol.py │ ├── test_effective_charges_supercell.py │ └── test_nonanal.py ├── TestFC3_parallel │ ├── FC3 │ ├── converged1 │ ├── converged2 │ ├── converged3 │ ├── converged4 │ └── test_load_FC3.py ├── TestFiniteDisplacementPhonons │ └── test_au_phonons.py ├── TestFourierError │ ├── harmonic_1 │ ├── harmonic_2 │ ├── harmonic_3 │ ├── harmonic_4 │ ├── harmonic_5 │ ├── harmonic_6 │ ├── harmonic_7 │ ├── harmonic_8 │ └── test_fourier.py ├── TestGenerateSupercell │ ├── ffield_dynq1 │ ├── ffield_dynq2 │ ├── ffield_dynq3 │ ├── test_random_generate.py │ ├── test_supercell_structure.py │ └── unit_cell_structure.scf ├── TestHarmEnergyForce │ ├── PbTe.dyn1 │ ├── PbTe.dyn2 │ ├── PbTe.dyn3 │ ├── PbTe.dyn4 │ ├── PbTe.dyn5 │ ├── PbTe.dyn6 │ ├── PbTe.dyn7 │ ├── PbTe.dyn8 │ └── test_supercell_harm_energy_force.py ├── TestIbrav │ ├── Ibrav-12 │ │ ├── dynamical-matrix-1.txt │ │ ├── struct.scf │ │ └── test_ibrav-12.py │ └── Ibrav3 │ │ ├── dynq0 │ │ ├── dynq1 │ │ ├── dynq2 │ │ ├── dynq3 │ │ └── test_ibrav3.py ├── TestImposeSymmetries │ ├── old_dyn │ ├── test_eqivalent_atoms.py │ └── test_impose_symmetries.py ├── TestInterpolateDynmat │ ├── dyn1 │ ├── dyn2 │ ├── dyn3 │ ├── dyn4 │ ├── dyn_prova1 │ ├── dynmat0 │ ├── dynmat1 │ ├── dynmat2 │ ├── dynmat3 │ ├── dynmat4 │ ├── dynmat5 │ ├── dynmat6 │ ├── dynmat7 │ ├── dynmat8 │ ├── harm_support1 │ ├── harm_support2 │ ├── test_interp_and_diag.py │ ├── test_interpolate_with_support.py │ ├── test_interpolate_with_tensor.py │ ├── test_phonon_band.py │ └── test_tensor2_on_itself.py ├── TestIrRamanActivity │ ├── dynmat1 │ └── test_ir_raman_activity.py ├── TestLoadSCF │ ├── crystal.scf │ └── load_scf_example.py ├── TestModeSymmetries │ ├── SnTe_sscha1 │ ├── SnTe_sscha2 │ ├── SnTe_sscha3 │ ├── test_double_symmetrization.py │ ├── test_matrix_cryst.py │ └── test_mode_symmetries.py ├── TestNearNeighbourIdentifier │ ├── get_closest_neighbour.py │ └── ice.scf ├── TestNonZeroDynmatElements │ ├── Bcc.py │ ├── Fcc.py │ └── non_zero.dyn ├── TestPhononSupercell │ ├── _test_pol_supercell.py │ ├── dynmat0 │ ├── dynmat1 │ ├── dynmat2 │ ├── dynmat3 │ ├── dynmat4 │ ├── dynmat5 │ ├── dynmat6 │ ├── dynmat7 │ ├── dynmat8 │ └── supercell_example.py ├── TestPhononsGamma │ ├── hydrogen_dyn1 │ └── test_phonon_gamma.py ├── TestPhonopyInput │ ├── FORCE_CONSTANTS │ ├── phonopy.yaml │ └── test_phonopy_input.py ├── TestPrepareISOTROPYInput │ ├── test_isotropy.py │ └── trial_structure.scf ├── TestProtonTransfer │ ├── dynmat1 │ └── test_proton_transfer.py ├── TestQHA │ ├── V804 │ │ ├── dynmat0 │ │ ├── dynmat1 │ │ ├── dynmat2 │ │ ├── dynmat3 │ │ ├── dynmat4 │ │ ├── dynmat5 │ │ ├── dynmat6 │ │ ├── dynmat7 │ │ └── dynmat8 │ ├── V907 │ │ ├── dynmat0 │ │ ├── dynmat1 │ │ ├── dynmat2 │ │ ├── dynmat3 │ │ ├── dynmat4 │ │ ├── dynmat5 │ │ ├── dynmat6 │ │ ├── dynmat7 │ │ └── dynmat8 │ └── test_QHA.py ├── TestQStarWithSPGLIB │ ├── cmca1 │ ├── cmca2 │ ├── cmca3 │ ├── cmca4 │ ├── cmca5 │ ├── cmca6 │ ├── cmca7 │ ├── cmca8 │ └── test_qstar_with_spglib.py ├── TestRadialDistrFunction │ ├── h2o.dyn │ └── test_gr.py ├── TestReadEspresso │ ├── SiC.pwi │ └── test_read_espresso.py ├── TestReplicaSymmetry │ ├── test_supercell_replica.py │ ├── test_unfold_symmetry.py │ └── unit_cell_structure.scf ├── TestStrainConfiguration │ ├── config.scf │ ├── ice.dyn │ ├── strained_dyn │ └── test_strain_config.py ├── TestStructureMeasurement │ ├── Hydrogen.scf │ ├── Hydrogen1.scf │ └── test_structure_measurements.py ├── TestSupercellDiagonalizeQ │ └── test_diagonalize_supercell_q.py ├── TestSupercellRealSpace │ └── test_supercell_fourier.py ├── TestSymmetriesSupercell │ ├── SnSe.dyn.2x2x20 │ ├── SnSe.dyn.2x2x21 │ ├── SnSe.dyn.2x2x22 │ ├── SnSe.dyn.2x2x23 │ ├── SnTe_sscha1 │ ├── SnTe_sscha2 │ ├── SnTe_sscha3 │ ├── Sym.dyn.1 │ ├── Sym.dyn.2 │ ├── Sym.dyn.3 │ ├── YH6.dyn1 │ ├── YH6.dyn2 │ ├── YH6.dyn3 │ ├── cmca_wrong │ │ ├── dyn_pop14_1 │ │ ├── dyn_pop14_2 │ │ ├── dyn_pop14_3 │ │ ├── dyn_pop14_4 │ │ ├── dyn_pop14_5 │ │ ├── dyn_pop14_6 │ │ ├── dyn_pop14_7 │ │ └── dyn_pop14_8 │ ├── newsscha_odd1 │ ├── newsscha_odd2 │ ├── newsscha_odd3 │ ├── newsscha_odd4 │ ├── newsscha_odd5 │ ├── newsscha_odd6 │ ├── newsscha_odd7 │ ├── skydyn_1 │ ├── skydyn_2 │ ├── skydyn_3 │ ├── skydyn_4 │ ├── test_pols.py │ ├── test_spglib_symmetrization.py │ └── test_symmetries_supercell.py ├── TestSymmetryPhonons │ ├── hydrogen_dyn1 │ └── test_check_fc_symmetry.py ├── TestTC │ ├── Phonon_harmonic_properties │ ├── d3_realspace_sym.npy │ ├── final_dyn1 │ ├── final_dyn2 │ ├── final_dyn3 │ ├── final_dyn4 │ ├── standard.pkl │ └── test_tc.py ├── TestTensor2 │ └── interpolate.py ├── TestTensor3 │ ├── d3_realspace_sym.npy │ ├── dyn1 │ ├── simple_square │ │ └── test_tensor3.py │ └── test_centering.py ├── TestTwoBodyDOS │ ├── dynmat1 │ ├── dynmat2 │ ├── dynmat3 │ ├── dynmat4 │ ├── dynmat5 │ ├── dynmat6 │ ├── dynmat7 │ ├── dynmat8 │ └── test_two_body_dos.py ├── TestUpsilon │ └── test_upsilon.py ├── phononpy_export │ ├── convert_phononpy.py │ ├── dynmat1 │ ├── dynmat2 │ ├── dynmat3 │ ├── dynmat4 │ ├── dynmat5 │ ├── dynmat6 │ ├── dynmat7 │ └── dynmat8 ├── test_graphene_symmetries │ ├── dyn_mono_10x10x1_full1 │ └── test_graphene.py ├── test_parallel │ └── test_mpi4py.py └── test_phonons_bad │ ├── 1T_TiSe2_0 │ ├── 1T_TiSe2_1 │ ├── 1T_TiSe2_2 │ ├── 1T_TiSe2_3 │ ├── 1T_TiSe2_4 │ └── test_phonons_bad.py └── tutorials ├── InitFromASE ├── CP2K_toy_model_calculator.py ├── get_phonons_from_ase.py └── topology_fist_WAT.psf ├── PlotPhononDispersion └── plot_dispersion.py ├── QuasiHarmonicApproximation ├── QHA.py ├── V804 │ ├── dynmat0 │ ├── dynmat1 │ ├── dynmat2 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