├── .github ├── ISSUE_TEMPLATE │ └── error.md ├── important_settings.fastcompile ├── important_settings.generic ├── important_settings.x86_64 ├── important_settings.x86_64_debugflags ├── important_settings.x86_64_fastcompile └── workflows │ ├── ci_simple_compilation_and_test.yml │ └── draft-pdf.yml ├── .gitignore ├── CITATION.cff ├── CONTRIBUTING.md ├── INSTALL.md ├── LICENSE.md ├── README.md ├── docs ├── README.md ├── files.md ├── javascripts │ └── mathjax.js ├── media │ ├── fcc_al_brillouin_zone.png │ ├── gan_pair_distribution.png │ ├── illustration_of_forceconstants.png │ ├── lineshape_sqe.png │ ├── lineshapes.png │ ├── matematico_favicon.png │ ├── monte_carlo_grid.png │ ├── pbte_phonon_dispersions.png │ ├── pbte_phonon_dos.png │ └── phase_space_spanning.png └── program │ ├── README.md │ ├── anharmonic_free_energy.md │ ├── atomic_distribution.md │ ├── canonical_configuration.md │ ├── crystal_structure_info.md │ ├── dump_dynamical_matrices.md │ ├── extract_forceconstants.md │ ├── generate_structure.md │ ├── lineshape.md │ ├── pack_simulation.md │ ├── phasespace_surface.md │ ├── phonon_dispersion_relations.md │ ├── refine_structure.md │ ├── samples_from_md.md │ ├── thermal_conductivity.md │ └── thermal_conductivity_2023.md ├── documentation.md ├── examples ├── build │ ├── important_settings.apple_silicon_gfortran12 │ ├── important_settings.cgal │ ├── important_settings.conda │ ├── important_settings.dardel │ ├── important_settings.gfortran │ ├── important_settings.marenostrum5 │ ├── important_settings.osx_gfortran_accelerate │ ├── important_settings.sigma │ ├── important_settings.tetralith │ └── important_settings.tetralith.cgal ├── example_1_fcc_al │ ├── Makefile │ ├── infile.forceconstant │ ├── infile.forceconstant_thirdorder │ ├── infile.forces │ ├── infile.meta │ ├── infile.positions │ ├── infile.ssposcar │ ├── infile.stat │ └── infile.ucposcar ├── example_2_ScF3 │ └── OUTCAR └── example_3_convert_ddb │ ├── MoSe2_DDB │ ├── NbSe2_DDB │ ├── inpAlAs_DDB │ ├── inpcto_DDB │ ├── inpmax_DDB │ └── snse_cubic_DDB ├── media ├── meson.build ├── mkdocs.yml ├── paper ├── Makefile ├── literature.bib ├── literature_final.bib └── paper.md ├── setup_git_version.sh ├── src ├── anharmonic_free_energy │ ├── Makefile │ ├── energy.f90 │ ├── energy_aux.f90 │ ├── energy_dos.f90 │ ├── epot.f90 │ ├── main.f90 │ ├── manual.md │ ├── meson.build │ └── options.f90 ├── atomic_distribution │ ├── Makefile │ ├── correlationfunction.f90 │ ├── diffraction.f90 │ ├── main.f90 │ ├── manual.md │ ├── mean_square_displacement.f90 │ ├── meson.build │ ├── options.f90 │ ├── pair_distribution.f90 │ ├── pairmapping.f90 │ ├── projected_distribution.f90 │ ├── timedistance_correlation.f90 │ └── vectordist.f90 ├── canonical_configuration │ ├── Makefile │ ├── main.f90 │ ├── manual.md │ ├── meson.build │ ├── options.f90 │ └── semirandom.f90 ├── crystal_structure_info │ ├── Makefile │ ├── main.f90 │ ├── manual.md │ ├── meson.build │ └── options.f90 ├── dump_dynamical_matrices │ ├── Makefile │ ├── main.f90 │ ├── meson.build │ └── options.f90 ├── extract_forceconstants │ ├── Makefile │ ├── main.f90 │ ├── make.log │ ├── manual.md │ ├── meson.build │ └── options.f90 ├── generate_structure │ ├── Makefile │ ├── autocell.f90 │ ├── magneticdisorder.f90 │ ├── main.f90 │ ├── manual.md │ ├── meson.build │ └── options.f90 ├── libflap │ ├── LICENSE.bsd-2.md │ ├── LICENSE.bsd-3.md │ ├── LICENSE.gpl3.md │ ├── LICENSE.mit.md │ ├── Makefile │ ├── README.md │ ├── flap.f90 │ ├── flap_command_line_argument_t.F90 │ ├── flap_command_line_arguments_group_t.f90 │ ├── flap_command_line_interface_t.F90 │ ├── flap_object_t.f90 │ ├── flap_utils_m.f90 │ ├── meson.build │ └── penf.F90 ├── libolle │ ├── Makefile │ ├── cgal_chull2.cc │ ├── cgal_chull3.cc │ ├── cgal_chull3_intersection.cc │ ├── cgal_cleanup.cc │ ├── cgal_deltri2.cc │ ├── cgal_deltri3.cc │ ├── cgal_tesselate_polyhedron.cc │ ├── cgal_wrappers.f90 │ ├── dump_data.f90 │ ├── fftw_wrappers.f90 │ ├── geometryfunctions.f90 │ ├── geometryfunctions_generatingfunctions.f90 │ ├── geometryfunctions_objectprocedures.f90 │ ├── geometryfunctions_slicingroutines.f90 │ ├── glmnet_wrappers.f90 │ ├── gottochblandat.f90 │ ├── gottochblandat_boxes.f90 │ ├── gottochblandat_calculus.f90 │ ├── gottochblandat_linalg.f90 │ ├── gottochblandat_physics.f90 │ ├── gottochblandat_sorting.f90 │ ├── gottochblandat_tensors.f90 │ ├── hdf5_wrappers.f90 │ ├── ifc_solvers.f90 │ ├── ifc_solvers_diagnostics.f90 │ ├── ifc_solvers_diel.f90 │ ├── ifc_solvers_fastugly.f90 │ ├── ifc_solvers_lsq.f90 │ ├── ifc_solvers_prepsolver.f90 │ ├── ifc_solvers_putget.f90 │ ├── ifc_solvers_trainpred.f90 │ ├── konstanter.f90 │ ├── lo_brents_method.f90 │ ├── lo_dielectric_interaction.f90 │ ├── lo_dielectric_interaction_matrixelements.f90 │ ├── lo_distribute_and_classify_things.f90 │ ├── lo_electron_bandstructure_on_path.f90 │ ├── lo_electron_density_of_states.f90 │ ├── lo_electron_dispersion_relations.f90 │ ├── lo_fftgrid_helper.f90 │ ├── lo_longrange_electrostatics.f90 │ ├── lo_longrange_electrostatics_dynmat.f90 │ ├── lo_longrange_electrostatics_optz.f90 │ ├── lo_memtracker.f90 │ ├── lo_phonon_bandstructure_on_path.f90 │ ├── lo_randomnumbers.f90 │ ├── lo_sorting.f90 │ ├── lo_symmetry_of_interactions.f90 │ ├── lo_symmetry_of_interactions_helpers.f90 │ ├── lo_symmetry_of_interactions_nullspace.f90 │ ├── lo_symmetry_of_interactions_tuplets.f90 │ ├── lo_timetracker.f90 │ ├── lo_verletboxes.f90 │ ├── lo_voronoi.f90 │ ├── meson.build │ ├── mpi_wrappers.f90 │ ├── precompilerdefinitions │ ├── precompilerdefinitions.f90 │ ├── quadratic_programming.f90 │ ├── quadratic_programming_slvr.f90 │ ├── quadratures_stencils.f90 │ ├── type_blas_lapack_wrappers.f90 │ ├── type_crystalstructure.f90 │ ├── type_crystalstructure_alloy.f90 │ ├── type_crystalstructure_atomdata.f90 │ ├── type_crystalstructure_io.f90 │ ├── type_crystalstructure_symmetry.f90 │ ├── type_distancetable.f90 │ ├── type_effective_hamiltonian.f90 │ ├── type_embeddedatom.f90 │ ├── type_equation_of_state.f90 │ ├── type_equation_of_state_2Dbirchmur.f90 │ ├── type_equation_of_state_birchmur.f90 │ ├── type_equation_of_state_vinet.f90 │ ├── type_forceconstant_alloy_secondorder.f90 │ ├── type_forceconstant_firstorder.f90 │ ├── type_forceconstant_firstorder_io.f90 │ ├── type_forceconstant_fourthorder.f90 │ ├── type_forceconstant_secondorder.f90 │ ├── type_forceconstant_secondorder_aux.f90 │ ├── type_forceconstant_secondorder_dynamicalmatrix.f90 │ ├── type_forceconstant_secondorder_io.f90 │ ├── type_forceconstant_secondorder_loto.f90 │ ├── type_forceconstant_thirdorder.f90 │ ├── type_forcemap.f90 │ ├── type_forcemap_coefficient_diel.f90 │ ├── type_forcemap_coefficient_pair.f90 │ ├── type_forcemap_coefficient_quartet.f90 │ ├── type_forcemap_coefficient_quartet_01.f90 │ ├── type_forcemap_coefficient_quartet_02.f90 │ ├── type_forcemap_coefficient_quartet_03.f90 │ ├── type_forcemap_coefficient_quartet_04.f90 │ ├── type_forcemap_coefficient_quartet_05.f90 │ ├── type_forcemap_coefficient_quartet_06.f90 │ ├── type_forcemap_coefficient_quartet_07.f90 │ ├── type_forcemap_coefficient_quartet_08.f90 │ ├── type_forcemap_coefficient_quartet_09.f90 │ ├── type_forcemap_coefficient_quartet_10.f90 │ ├── type_forcemap_coefficient_quartet_11.f90 │ ├── type_forcemap_coefficient_quartet_12.f90 │ ├── type_forcemap_coefficient_triplet.f90 │ ├── type_forcemap_constraints.f90 │ ├── type_forcemap_generate.f90 │ ├── type_forcemap_io.f90 │ ├── type_forcemap_returntensors.f90 │ ├── type_graph_distancetable.f90 │ ├── type_jij_secondorder.f90 │ ├── type_lassosolvers.f90 │ ├── type_lennardjones.f90 │ ├── type_linkedlist.f90 │ ├── type_mdsim.f90 │ ├── type_phonon_dispersions.f90 │ ├── type_phonon_dispersions_generation.f90 │ ├── type_phonon_dos.f90 │ ├── type_phonon_dos_integrations.f90 │ ├── type_qpointmesh.f90 │ ├── type_qpointmesh_bandstructure.f90 │ ├── type_qpointmesh_commensurate.f90 │ ├── type_qpointmesh_gridgeneration.f90 │ ├── type_qpointmesh_integrationweights.f90 │ ├── type_qpointmesh_io.f90 │ ├── type_qpointmesh_wedgegeneration.f90 │ ├── type_sqs.f90 │ ├── type_symmetrylist.f90 │ ├── type_symmetrylist_coefficientmatrix.f90 │ ├── type_symmetrylist_helper.f90 │ ├── type_symmetrylist_unique.f90 │ ├── type_symmetryoperation.f90 │ ├── type_voronoi.f90 │ └── type_voronoi_distancetable.f90 ├── lineshape │ ├── Makefile │ ├── dielscatter.f90 │ ├── dielscatter_helper.f90 │ ├── dielscatter_matrixelement.f90 │ ├── io.f90 │ ├── lineshape_helper.f90 │ ├── lo_realspace_selfenergy.f90 │ ├── lo_realspace_selfenergy_io.f90 │ ├── lo_thermal_transport.f90 │ ├── main.f90 │ ├── make.log │ ├── manual.md │ ├── meson.build │ ├── options.f90 │ ├── phonondamping.f90 │ ├── phonondamping_aux.f90 │ ├── phonondamping_dos.f90 │ ├── phonondamping_fourthorder.f90 │ ├── phonondamping_gaussian.f90 │ ├── phonondamping_generation.f90 │ ├── phonondamping_grid.f90 │ ├── phonondamping_path.f90 │ ├── phonondamping_tetrahedron.f90 │ ├── phonondamping_thermalpath.f90 │ ├── phonondamping_threephonon.f90 │ └── scatteringrates.f90 ├── manual │ ├── 0_installation.md │ ├── 1_utilities.md │ ├── 9_publications.md │ ├── files.md │ ├── index.md │ └── workflows │ │ ├── index.md │ │ ├── minimal_example_1.md │ │ ├── minimal_example_2.md │ │ ├── minimal_example_3.md │ │ ├── minimal_example_4.md │ │ ├── minimal_example_5.md │ │ └── minimal_example_6.md ├── pack_simulation │ ├── Makefile │ ├── main.f90 │ ├── manual.md │ ├── meson.build │ └── options.f90 ├── phasespace_surface │ ├── Makefile │ ├── main.f90 │ ├── meson.build │ ├── options.f90 │ ├── type_phasespacesurface.f90 │ ├── type_phasespacesurface_cleanmesh.f90 │ ├── type_phasespacesurface_energycalculations.f90 │ └── type_phasespacesurface_povray.f90 ├── phonon_dispersion_relations │ ├── Makefile │ ├── activity.f90 │ ├── densityplots.f90 │ ├── densityplots_stuntscattering.f90 │ ├── main.f90 │ ├── make.log │ ├── manual.md │ ├── meson.build │ ├── options.f90 │ ├── type_fast_interpolation.f90 │ ├── unfold_phonons.f90 │ └── velocitydos.f90 ├── refine_structure │ ├── Makefile │ ├── lo_spacegroup.f90 │ ├── lo_spacegroup_applyoperation.f90 │ ├── lo_spacegroup_charactertable.f90 │ ├── lo_spacegroup_genoperations.f90 │ ├── lo_spacegroup_helpers.f90 │ ├── main.f90 │ ├── make.log │ ├── manual.md │ ├── meson.build │ ├── options.f90 │ ├── refine.f90 │ └── refine.f90.bak ├── samples_from_md │ ├── Makefile │ ├── main.f90 │ ├── manual.md │ ├── meson.build │ └── options.f90 ├── thermal_conductivity │ ├── Makefile │ ├── cumulative_kappa.f90 │ ├── kappa.f90 │ ├── main.f90 │ ├── manual.md │ ├── meson.build │ ├── options.f90 │ ├── scattering.f90 │ ├── scattering_fourphonon.f90 │ ├── scattering_isotope.f90 │ └── scattering_threephonon.f90 └── thermal_conductivity_2023 │ ├── Makefile │ ├── main.f90 │ ├── manual.md │ ├── meson.build │ ├── mfp.f90 │ ├── options.f90 │ ├── pbe.f90 │ ├── phononevents.f90 │ ├── phononevents_gaussian.f90 │ ├── phononevents_tetrahedron.f90 │ └── scatteringstrengths.f90 └── tests ├── 00-set_path.sh ├── Makefile ├── README.md ├── anharmonic_free_energy ├── Makefile ├── infile.forceconstant ├── infile.forceconstant_thirdorder ├── infile.forces ├── infile.meta ├── infile.positions ├── infile.ssposcar ├── infile.stat ├── infile.ucposcar ├── reference │ └── outfile.anharmonic_free_energy └── test_anharmonic_free_energy.py ├── atomic_distribution ├── Makefile ├── infile.forces ├── infile.meta ├── infile.positions ├── infile.ssposcar ├── infile.stat ├── infile.ucposcar ├── reference │ ├── outfile.mean_square_displacement │ ├── outfile.mean_square_displacement.hdf5 │ ├── outfile.pair_distribution.hdf5 │ └── outfile.powder_diffraction.hdf5 └── test_atomic_distribution.py ├── canonical_configuration ├── Makefile ├── infile.forceconstant ├── infile.ssposcar ├── infile.ucposcar ├── reference │ └── canonical_configuration.dat └── test_canonical_configuration.py ├── crystal_structure_info ├── Makefile ├── infile.ucposcar ├── reference │ └── outfile.qpoints_dispersion └── test_crystal_structure_info.py ├── dump_dynamical_matrices ├── Makefile ├── infile.forceconstant ├── infile.ucposcar ├── reference │ └── outfile.many_dynamical_matrices_DDB └── test_dump_dynamical_matrices.py ├── extract_forceconstants ├── Makefile ├── infile.lotosplitting ├── infile.sim.hdf5 ├── infile.ssposcar ├── infile.ucposcar ├── reference │ ├── outfile.forceconstant │ └── outfile.forceconstant_thirdorder └── test_extract_forceconstants.py ├── generate_structure ├── Makefile ├── infile.ucposcar ├── reference │ └── generate_structure.log └── test_generate_structure.py ├── infiles ├── README.md ├── infile.forceconstant ├── infile.forceconstant_thirdorder ├── infile.forces ├── infile.lotosplitting ├── infile.meta ├── infile.positions ├── infile.sim.hdf5 ├── infile.ssposcar ├── infile.stat └── infile.ucposcar ├── lineshape ├── Makefile ├── infile.forceconstant ├── infile.forceconstant_thirdorder ├── infile.ucposcar ├── reference │ └── outfile.phonon_self_energy.hdf5 └── test_lineshape.py ├── make_all_testfiles.sh ├── optional ├── 00-set_path.sh ├── Makefile ├── make_all_testfiles.sh └── phasespace_surface │ ├── 00-ln_files.sh │ ├── 01-run.sh │ ├── Makefile │ ├── README.md │ ├── reference │ └── phasespace_surface.log │ └── test_phasespace_surface.py ├── pack_simulation ├── Makefile ├── infile.forces ├── infile.meta ├── infile.positions ├── infile.ssposcar ├── infile.stat ├── infile.ucposcar ├── reference │ └── outfile.sim.hdf5 └── test_pack_simulation.py ├── phonon_dispersion_relations ├── Makefile ├── infile.forceconstant ├── infile.ucposcar ├── reference │ └── outfile.dispersion_relations └── test_dispersion_relations.py ├── pytest.ini ├── requirements.txt ├── thermal_conductivity ├── Makefile ├── infile.lotosplitting ├── infile.sim.hdf5 ├── infile.ssposcar ├── infile.ucposcar ├── reference │ └── outfile.thermal_conductivity └── test_thermal_conductivity.py └── thermal_conductivity_2023 ├── 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