From 61ee57e740f53a74f6ccf34ae6d0e82553583f29 Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Fri, 22 Apr 2022 15:05:39 -0400 Subject: [PATCH] update README --- README.md | 55 ++++++------------------------------------------------- 1 file changed, 6 insertions(+), 49 deletions(-) diff --git a/README.md b/README.md index 8c372957..16e6c436 100644 --- a/README.md +++ b/README.md @@ -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`).