DynaMeanX

DOI: 10.5281/zenodo.14851936

This repository contains a set of Python modules and a main.py script to perform a DMFT (Dynamical Mean-Field Theory) calculation using NRG-based solvers and post-processing steps. It includes optional mixing methods to enhance convergence and a comprehensive logging system for monitoring and debugging.

Table of Contents

• Introduction
• Features
• Installation
• Configuration
• Usage
• Mixing Methods
  • None
  • Anderson Mixing
  • Broyden Mixing
• Logging
• Troubleshooting
• Contributing
• License

Introduction

The DMFT Project is a Python-based tool designed to automate and streamline the DMFT loop, facilitating the computation of hybridization functions and self-energy convergence. It leverages NRG-based solvers and incorporates optional mixing methods to improve convergence stability and speed. The application also features a robust logging system to aid in monitoring processes and debugging.

Features

• DMFT Iterations: Automates the DMFT loop to compute and update hybridization functions (Delta.dat).
• Mixing Methods: Supports three mixing strategies to enhance convergence:
  • None: No mixing applied.
  • Anderson Mixing: Utilizes Anderson's method for mixing.
  • Broyden Mixing: Employs Broyden's method for mixing.
• Logging: Comprehensive logging system capturing all processes and mixing-specific logs.
• Error Handling: Robust error management ensuring graceful exits and informative logs.
• Modular Design: Organized into distinct modules for generation, simulation, averaging, and more.

Module Breakdown

• generate_delta.py: Generates and updates the hybridization function Delta.dat and Delta-re.dat.
• odesolv.py: Executes ODE-based discretization for NRG.
• simulation.py: Runs impurity simulations with different z-values.
• average.py: Performs broadening/averaging of the output data.
• realparts.py: Calls the kk tool to compute real parts from imaginary parts.
• sigmatrick.py: Computes self-energy (Sigma) from imaginary and real Green’s functions.
• dmft.py: Finalizes the DMFT loop update of Delta.dat, calls kk if needed.
• anderson.py: Implements Anderson mixing method.
• broyden.py: Implements Broyden mixing method.

Installation

Prerequisites

1. Python 3.8+

   • Linux/macOS: Install via package manager or Python.org.
   • Windows: Download and install from Python.org.

2. pip

   • Comes bundled with Python 3. Ensure it's accessible via the command line.

3. Conda (optional)

   • If you prefer using Conda environments, install Miniconda or Anaconda from here.

4. NRG Ljubljana

   • Provides external tools like kk, nrg, nrginit, broaden, and adapt.
   • Installation Instructions:
     • Visit: NRG Ljubljana GitHub Repository
     • Follow the provided instructions to install kk, nrg, nrginit, broaden, and adapt.

5. Boost Library (macOS only)

   • Required to address library path issues related to System Integrity Protection (SIP).
   • Installation via Homebrew:

     brew install boost

   • Manual Installation:
     • Download from Boost Downloads.
     • Extract and install following the provided instructions.

6. Mathematica

   • A valid Mathematica license is required to use nrg and its utilities.

7. Other External Dependencies

   • Install any other external tools your project depends on (e.g., NRG solvers).
   • Ensure they are accessible via the system PATH.

Steps

1. Clone the Repository

   git clone https://github.com/yourusername/my_dmft_project.git
   cd my_dmft_project

License

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA

The full text of the GPL General Public License can be found in file LICENSE.