EDIpack: A parallel Exact Diagonalization solver for Quantum Impurity problems

A Lanczos based solver for generic quantum impurity models exploiting distributed memory MPI parallelisation. This software focuses on the normal case (as opposed to superconducting or spin non-conserving cases) including long range magnetic ordering and arbitrary unit cells. See arxiv.org/2105.06806.

Dependencies

The code is written around the SciFortran library. Dependencies are:

• gfortran > 9.0.0 OR ifort > 13.0
• cmake > 3.0.0
• MPI
• SciFortran

Installation

Installation is available using CMake.

Clone the repo:

git clone https://github.com/QcmPlab/EDIpack EDIpack

and from the just created directory make a standard out-of-source CMake compilation:

mkdir build
cd build
cmake ..
make
make install

The CMake compilation can be controlled using the following additional variables, default values between < >:

• -DPREFIX=prefix directory <~/opt/edipack/>
• -DUSE_MPI=<yes>/no
• -DVERBOSE=yes/<no>
• -DBUILD_TYPE=<RELEASE>/TESTING/DEBUG

System loading:

The library can be loaded into the operative system using one of the following, automatically generated, methods:

• environment module file ~/.modules.d/edipack/<PLAT>/<VERSION>
• homebrew bash script <PREFIX>/bin/edipack_configvars.sh
• pkg-config file in ~/.pkg-config.d/edipack.pc

Python binding

Python binding (API) through module edipy can be installed, once the library is successfully loaded in the OS, using the conventional toolchain:

export F90=mpif90 (required if library has been compiled and installed with MPI support)

1. python setup.py install
2. pip install .

Method 2. has the advantage of making uninstall operation feasible.

Uninstall

The library is removed with the command:

make uninstall

from the same building directory as for the installation part.

For any information contact the author as:
adriano DOT amaricci @ gmail DOT com

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COPYRIGHT & LICENSING
Copyright (c), Adriano Amaricci, Lorenzo Crippa, Alberto Scazzola, Francesco Petocchi, Giacomo Mazza, Luca de Medici, Massimo Capone.
All rights reserved.

This program is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License (LGPL) as published by the Free Software Foundation, either version 3 of the License, or 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 LGPL for more details.

You should have received a copy of the GNU LGPL along with this program. If not, see http://www.gnu.org/licenses/.

Using this code please consider to cite the corresponding article arxiv.org/2105.06806

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