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the-hampel committed Apr 22, 2022
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Expand Up @@ -5,57 +5,14 @@ calculations from h5 archives, VASP, or Quantum Espresso for multiband systems u
the TRIQS package, in combination with various impurity solvers and SumkDFT from
DFT-tools.

Runs with triqs 3.x.x
Runs with triqs 3.1.x

Copyright (C) 2021: A. Hampel, M. Merkel, and S. Beck
(see LICENSE.txt for details)


## Source code files and their use
To learn how to use solid_dmft take a look at our [online documentation](https://flatironinstitute.github.io/solid_dmft/).

- __bin/solid_dmft:__ main file that runs the DMFT calculation and starts a CSC flow
- __main.py:__ main function that invokes `csc_flow_control` or a one shot
calculation directly by invoking `dmft_cycle` on a given h5 archives
- __read_config.py:__ contains the functions to read the dmft config file. Take a
look in `read_config_doc.md` for a detailed list of parameters
- __dmft_cycle.py:__ contains the `dmft_cycle` function that run a predefined
number of DMFT iterations
- __csc_flow.py:__ contains the `csc_flow_control` function to steer the CSC
calculation and call then ones per DFT+DMFT cycle the `dmft_cycle` function
- __/dmft_tools__
- __convergence.py:__ contains functions to calculate convergence properties and
defining definitions for Gf differences. Results will be stored in a dictionary:
`convergence_obs`
- __formatter.py:__
- __interaction_hamiltonian.py:__
- __legendre_filter.py:__
- __manipulate_chemical_potential.py:__
- __observables.py:__ contains all functions necessary to calculate and write the
observables during the run, which are stored in a general dictionary: `observables`
- __solver.py:__
- __/dft_managers.py__
- __vasp_manager.py:__ contains all functions to communicate with vasp,
which in a CSC calculation in running the whole time (in the background,
if not needed)
- __qe_manager.py:__ contains all functions to start quantum espresso
- __/util:__ non-essential scripts that are independent of the rest of the code
- __/postprocessing:__ different scripts to perform postprocessing steps like analytical
continuations with triqs's MaxEnt


## Getting started
Copyright (C) 2018-2020, ETH Zurich
Copyright (C) 2021, The Simons Foundation
authors: A. Hampel, S. Beck, M. Merkel, and A. Carta
(see LICENSE.txt for details)

To start take a look in the `example` directory. There one finds several
examples to run. Best start with the svo-one-shot example. The
`dmft_config.ini` file contains the configuration for the DMFT run, which is
explained in the read\_config method in the main script. The `svo.h5` is the DMFT
input data, which is obtained from projection on localized Wannier functions
(see folder `svo-one-shot/converter`).

Furthermore, there is a `read_config_doc.md` file containing the docstrings from
the main script in a readable format. If one wishes to do CSC calculations the
docker container must contain also a installed VASP version >5.4.4 that
understands the ICHARG=5 flag, and / or Quantum Espresso >7.0.

To test triqs, you can use the official image from https://hub.docker.com/r/flatironinstitute/triqs/.
For a full installation including Vasp run our own Docker image (see folder `/docker`).

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