/w2dynamics

A continuous-time hybridization-expansion Monte Carlo code for calculating n-particle Green's functions of the Anderson impurity model and within dynamical mean-field theory.

Primary LanguageFortranGNU General Public License v3.0GPL-3.0

w2dynamics - Wien/Wuerzburg strong coupling solver

w2dynamics is a hybridization-expansion continuous-time quantum Monte Carlo package, developed jointly in Wien and Würzburg.

In any published papers arising from the use of w2dynamics, please cite:

M. Wallerberger, A. Hausoel, P. Gunacker, A. Kowalski, N. Parragh, F. Goth, K. Held, and G. Sangiovanni,
Comput. Phys. Commun. 235, 2 (2019)
https://www.sciencedirect.com/science/article/pii/S0010465518303217
arXiv:1801.10209 https://arxiv.org/abs/1801.10209
When using additional codes in conjunction with w2dynamics, do not forget
to give credit to them as well.

w2dynamics contains:

  • a multi-orbital quantum impurity solver for the Anderson impurity model
  • dynamical mean field theory self-consistency loop,
  • a maximum-entropy analytic continuation, as well as
  • coupling to density functional theory.

The w2dynamics package allows for calculating one- and two-particle quantities; it includes worm and further novel sampling schemes. Details about its download, installation, functioning and the relevant parameters are provided.

Maintainers and principal authors:

  • Markus Wallerberger
  • Andreas Hausoel
  • Patrik Gunacker
  • Alexander Kowalski
  • Nicolaus Parragh
  • Florian Goth
  • Karsten Held
  • Giorgio Sangiovanni

Installation

Requirements:

  • Python (>= 2.4)
  • Fortran 90 compiler
  • C++11 compiler
  • cmake (>= 2.8.5)
  • HDF5 (preferably installed via your systems package manager)

Further dependencies (automatically installed if not found):

  • Python packages: numpy >= 1.4, scipy >= 0.10, h5py, mpi4py, configobj
  • NFFT3

To get the code use git:

$ git clone git@github.com:w2dynamics/w2dynamics

To build the code follow the cmake build model:

$ mkdir build
$ cd build
$ cmake .. [FURTHER_FLAGS_GO_HERE]
$ make

To run the unit tests (optional), run the following in the build directory:

$ make test

To install the code (optional), run the following in the build directory:

$ cmake .. -DCMAKE_INSTALL_PREFIX=/path/to/prefix
$ make install

Running the code

First, create a new run directory, prepare an input file, which is usually named Parameters.in. You can use the input files for the benchmarkus in the benchmark repository as templates.

Next, run DMFT.py to use the self-consistency loop or cthyb if you do a single-shot calculation. (If you have installed the code (see above), both executable should be placed in your path.)

$ man DMFT.py
$ DMFT.py [Parameters.in]

The code will produce a file with a name like RunIdentifier-Timestamp.hdf5. It is an archive of all quantities written by w2dynamics. You can navigate this file using any hdf5-compatible analysis tool, such as jupyter, matlab, etc. For your convenience, we have also included the tool hgrep, which allows quick analysis of the data:

$ man hgrep
$ hgrep -p latest siw 1 1 1 1

Files and directories

  • w2dyn/auxiliaries/: auxiliary python routines (in/output, config files, etc.)

  • w2dyn/dmft/: python package for DMFT self-consistency loop

  • w2dyn/maxent/: Python wrapper for maximum entropy analytic continuation

  • clusters/: template submission scripts for different clusters

  • cmake/: cmake custom modules

  • doc/: documentation files

  • documentation: doxygen configuration

  • Postproc/: postprocessing scripts

  • preproc/: preprocessing scripts

  • src/: compiled modules loaded from python

    • ctqmc_fortran: Fortran 90 continuous-time quantum Monte Carlo solver
    • maxent: maximum entropy analytic continuation solver
    • mtrng: Mersenne twister pseudorandom number generator

  • tests/: minimal run-through tests

  • testsuite/: unit tests for the code

  • cfg_converter.py: small script converting old-style config files

  • completions.sh: file for bash completions

  • cprun: convenience script copying input files to different directory

  • DMFT.py: main entry point for DMFT self-consistency loop

  • hgrep: utility for extracting data from HDF5 file

  • Maxent.py: main entry point for maximum entropy code

  • run_tests.sh: run the run-through tests

  • setup.py: Python installation script

Citation

If you use the w2dynamics package, please mention the following in the acknowledments:

The QMC simulations were carried out with the w2dynamics package available at https://github.com/w2dynamics/w2dynamics .

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