This program allows to perform DFT+DMFT ''one-shot'' and CSC calculations from h5 archives, VASP, ro Quantum Espresso for multiband systems using the TRIQS package, in combination with various impurity solvers and SumkDFT from DFT-tools.

Runs with triqs 3.x.x

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

Source code files and their use

• 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

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.

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).