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3.3.2
  • Installation
    • Prerequisites
    • Installation via pip
    • Manual installation via CMake
    • Docker files & images
    • Version compatibility
    • Custom CMake options
  • Documentation
    • Code structure
    • DFT interface notes
      • Wannier90 interface
        • orbital order in the W90 converter
      • Interface to VASP
        • General remarks
        • LOCPROJ bug for individual projections:
        • convergence of projectors with Vasp
        • Enabling CSC calculations with Wannier90 projectors
        • Speeding up by not writing projectors at every step
      • How to do cRPA calculations with VASP
        • file description
        • Workflow:
        • important flags:
        • convergency tests:
        • Parameterization of U and J from cRPA calculations
        • general sidemarks:
        • version and compilation:
    • Input/Output
      • Input
        • [general]: General parameters
        • [solver]: solver specific parameters
          • cthyb
          • ctint
          • ctseg
          • hubbardI
          • ftps parameters
          • hartree
        • [dft]: DFT related inputs
        • [GW]: GW embedding inputs
        • [advanced]: Advanced inputs
      • Output / results
        • Group structure
        • Subgroups
          • Iterations
          • Observables/convergence_obs
    • Further details for running
      • Docker
        • Building the docker image
        • Pulling a docker image
        • Getting docker images onto CSCS daint
          • Running a docker container
      • Run on your machine
        • CSC calculations locally
      • Running solid_dmft on a cluster
        • Running on CSCS daint
        • one shot job on daint
        • CSC calculations on daint
    • Module reference manual
      • csc_flow
        • _full_vasp_run()
        • _store_dft_eigvals()
        • csc_flow_control()
      • dft_managers
        • dft_managers.mpi_helpers
          • create_hostfile()
          • find_path_to_mpi_command()
          • get_mpi_arguments()
          • poll_barrier()
        • dft_managers.qe_manager
          • _start_with_piping()
          • read_dft_energy()
          • run()
        • dft_managers.vasp_manager
          • _fork_and_start_vasp()
          • _is_lock_file_present()
          • kill()
          • read_dft_energy()
          • read_dft_iter()
          • read_irred_kpoints()
          • remove_legacy_projections_suppressed()
          • run_charge_update()
          • run_initial_scf()
      • dmft_cycle
        • _calculate_rotation_matrix()
        • _chi_setup()
        • _determine_block_structure()
        • _dmft_step()
        • _extract_quantity_per_inequiv()
        • dmft_cycle()
      • dmft_tools
        • dmft_tools.afm_mapping
          • determine()
        • dmft_tools.common
          • get_n_orbitals()
        • dmft_tools.convergence
          • _generate_header()
          • calc_convergence_quantities()
          • check_convergence()
          • max_G_diff()
          • prep_conv_file()
          • prep_conv_obs()
          • write_conv()
        • dmft_tools.formatter
          • print_block_sym()
          • print_rotation_matrix()
        • dmft_tools.greens_functions_mixer
          • _bgf_to_vec()
          • _broyden_update()
        • dmft_tools.initial_self_energies
          • _load_sigma_from_h5()
          • _set_loaded_sigma()
          • _sumk_sigma_to_solver_struct()
          • calculate_double_counting()
          • determine_dc_and_initial_sigma()
        • dmft_tools.interaction_hamiltonian
          • _adapt_U_4index_for_SO()
          • _construct_density_density()
          • _construct_dynamic()
          • _construct_kanamori()
          • _construct_kanamori_soc()
          • _construct_slater()
          • _generate_four_index_u_matrix()
          • _load_crpa_interaction_matrix()
          • _rotate_four_index_matrix()
          • construct()
          • h_int_simple_intra()
        • dmft_tools.legendre_filter
          • apply()
        • dmft_tools.manipulate_chemical_potential
          • _determine_band_edge()
          • _initialize_lattice_gf()
          • _mix_chemical_potential()
          • _set_mu_to_gap_middle_with_maxent()
          • set_initial_mu()
          • update_mu()
        • dmft_tools.matheval
          • dmft_tools.matheval.MathExpr
        • dmft_tools.observables
          • _generate_header()
          • add_dft_values_as_zeroth_iteration()
          • add_dmft_observables()
          • calc_Z()
          • calc_bandcorr_man()
          • calc_dft_kin_en()
          • prep_observables()
          • write_header_to_file()
          • write_obs()
        • dmft_tools.results_to_archive
          • _compile_information()
          • write()
        • dmft_tools.solver
          • create_solver()
        • dmft_tools.solvers
          • dmft_tools.solvers.abstractdmftsolver
          • dmft_tools.solvers.cthyb_interface
          • dmft_tools.solvers.hartree_interface
          • dmft_tools.solvers.hubbardI_interface
      • gw_embedding
        • gw_embedding.bdft_converter
          • _get_dlr_from_IR()
          • calc_Sigma_DC_gw()
          • calc_W_from_Gloc()
          • convert_gw_output()
        • gw_embedding.gw_flow
          • dummy_sumk
          • gw_embedding.gw_flow.dummy_sumk.symm_deg_gf
          • embedding_driver()
          • gw_embedding.gw_flow.dummy_sumk
        • gw_embedding.iaft
          • IAFT
          • gw_embedding.iaft.IAFT.check_leakage
          • gw_embedding.iaft.IAFT.tau_interpolate
          • gw_embedding.iaft.IAFT.tau_interpolate_phsym
          • gw_embedding.iaft.IAFT.tau_to_w
          • gw_embedding.iaft.IAFT.tau_to_w_phsym
          • gw_embedding.iaft.IAFT.w_interpolate
          • gw_embedding.iaft.IAFT.w_interpolate_phsym
          • gw_embedding.iaft.IAFT.w_to_tau
          • gw_embedding.iaft.IAFT.w_to_tau_phsym
          • gw_embedding.iaft.IAFT.wn_mesh
          • gw_embedding.iaft.IAFT
        • gw_embedding.qp_evs_to_eig
          • extract_qp_eig()
      • io_tools
        • io_tools.dict_to_h5
          • _iteratively_replace_none()
          • prep_params_for_h5()
          • prep_params_from_h5()
        • io_tools.postproc_toml_dict
          • _apply_default_values()
          • _replace_none()
          • _resolve_references()
          • _verify_all_mandatory_fields_present()
          • _verify_dict_is_full_config()
          • _verify_dict_is_param_dict()
          • _verify_restrictions_on_default_and_config()
          • merge_config_with_default()
        • io_tools.verify_input_params
          • verify_before_dmft_cycle()
          • verify_h5_dependent()
      • postprocessing
        • postprocessing.eval_U_cRPA_RESPACK
          • _read_R_file()
          • _read_freq_int()
          • construct_Uijkl()
          • fit_slater()
          • read_interaction()
          • respack_data
          • postprocessing.eval_U_cRPA_RESPACK.respack_data
        • postprocessing.eval_U_cRPA_Vasp
          • calc_kan_params()
          • calc_u_avg_fulld()
          • calculate_interaction_from_averaging()
          • construct_U_kan()
          • fit_kanamori()
          • fit_slater_fulld()
          • read_uijkl()
          • red_to_2ind()
        • postprocessing.maxent_gf_imp
          • _read_h5()
          • _run_maxent()
          • _strtobool()
          • _sum_greens_functions()
          • _write_spectral_function_to_h5()
          • main()
        • postprocessing.maxent_gf_latt
          • _generate_lattice_gf()
          • _read_h5()
          • _run_maxent()
          • _strtobool()
          • _unpack_maxent_results()
          • _write_spectral_function_to_h5()
          • main()
        • postprocessing.maxent_sigma
          • _create_sigma_continuator()
          • _get_sigma_omega_from_aux()
          • _read_h5()
          • _run_maxent()
          • _write_sigma_omega_to_h5()
          • main()
        • postprocessing.pade_sigma
          • _run_pade()
          • _write_sigma_omega_to_h5()
          • main()
        • postprocessing.plot_correlated_bands
          • _calc_alatt()
          • _calc_kslice()
          • get_dmft_bands()
          • get_tb_bands()
      • util
        • util.symmetrize_gamma_file
          • _read_symmetries_outcar()
          • _symmetrize_gamma()
        • util.write_kslice_to_h5
          • _read_bands()
          • _read_h5_dft_input_proj_mat()
          • _write_dft_bands_input_to_h5()
          • main()
  • Tutorials
    • 1. OS with QE/W90 and cthyb: SrVO3 MIT
      • 1. Starting out with DMFT
      • 2. Looking at the Metal-Insulator Transition
      • 3. Refining the diagram
      • 4. Plotting the spectral function
      • 5 Visualizing the MIT
    • 2. CSC with VASP PLOs: charge order in PrNiO3
      • 1. Running the initial scf DFT calculation
      • 2. Running the CSC DMFT calculations
        • Input files for CSC DMFT calculations
        • Starting the calculations
        • Analyzing the projectors
      • 3. Plotting the results: observables
      • 4. Plotting the results: the Legendre Green’s function
      • 5. Next steps to try
    • 3. CSC with QE/W90 and HubbardI: total energy in Ce2O3
      • 1. Input file preparation
        • DFT files
        • DMFT
      • 2. Running DFT+DMFT
      • 3. Non-interacting Hamiltonian and convergence analysis
        • Tight-binding Hamiltonian
        • Convergence
    • 4. OS with VASP/PLOs and cthyb: AFM state of NdNiO2
      • 1. Run DFT
      • 2. Creating the hdf5 archive / DMFT input
      • 3. Running the AFM calculation
      • 5. Multiplet analysis
    • 5. Plotting the spectral function
      • 1. Configuration
        • Basic options
        • Wannier90
        • BZ configuration
          • Optional: ASE Brillouin Zone
        • Self-energy
        • Plotting options
      • 2. Run and Plotting
  • Support & contribute
    • Seeking help
    • Improving solid_dmft
      • Reporting issues
  • Changelog
    • Version 3.3.2
      • doc
      • fix
    • Version 3.3.1
      • fix
      • feat
      • build
    • Version 3.3.0
      • General
      • new toml input parser
      • doc
      • build
      • other fixes
    • Version 3.2.3
    • Version 3.2.1
    • Version 3.2.0
    • General
    • fix
    • build
    • feat
    • doc
    • test
    • Version 3.1.5
    • Version 3.1.4
    • Version 3.1.3
    • Version 3.1.2
    • Version 3.1.1
    • Version 3.1.0
    • Version 3.0.0
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© Copyright Copyright (C) 2018-2020, ETH Zurich Copyright (C) 2021-2022, The Simons Foundation authors: A. Hampel, M. Merkel, A. Carta, and S. Beck.

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