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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
        • [dft]: DFT related inputs
        • [GW]: GW embedding inputs
        • [advanced]: Advanced inputs
      • Output / results
        • Group structure
        • Subgroups
    • Further details for running
      • Docker
        • Building the docker image
        • Pulling a docker image
        • Getting docker images onto CSCS daint
      • 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
        • csc_flow_control()
      • dft_managers
        • dft_managers.mpi_helpers
        • dft_managers.qe_manager
        • dft_managers.vasp_manager
      • dmft_cycle
        • dmft_cycle()
      • dmft_tools
        • dmft_tools.afm_mapping
        • dmft_tools.common
        • dmft_tools.convergence
        • dmft_tools.formatter
        • dmft_tools.greens_functions_mixer
        • dmft_tools.initial_self_energies
        • dmft_tools.interaction_hamiltonian
        • dmft_tools.legendre_filter
        • dmft_tools.manipulate_chemical_potential
        • dmft_tools.matheval
        • dmft_tools.observables
        • dmft_tools.results_to_archive
        • dmft_tools.solver
      • gw_embedding
        • gw_embedding.bdft_converter
        • gw_embedding.gw_flow
        • gw_embedding.iaft
        • gw_embedding.qp_evs_to_eig
      • io_tools
        • io_tools.dict_to_h5
        • io_tools.postproc_toml_dict
        • io_tools.verify_input_params
      • postprocessing
        • postprocessing.eval_U_cRPA_RESPACK
        • postprocessing.eval_U_cRPA_Vasp
        • postprocessing.maxent_gf_imp
        • postprocessing.maxent_gf_latt
        • postprocessing.maxent_sigma
        • postprocessing.pade_sigma
        • postprocessing.plot_correlated_bands
      • util
        • util.symmetrize_gamma_file
        • util.write_kslice_to_h5
  • 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
        • 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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