Collection of Python tools for quantum many-body simulation using Green Software Package
Project description
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===================
Python Tool Suite for Green's-function-based many-body calculations using Green Software Package.
Package contains two main modules:
- mint (Mean-feald INput generation Toolkit): generates input files for Green/WeakCoupling using PySCF, ASE and SPGLib
- pesto (Post-processing Evaluation Software TOols): provides access to various post-processing tools such as analytical continuation, and Mulliken analysis.
Installation
- To install the
green-mbtools
binary package simply execute:
pip install green-mbtools
- To build from sources download the source code either from github or from PyPI and run:
python -m build
This will automatically build the Nevanlinna and Caratheodory extensions, which are written in C++.
Dependencies:
- Python packages:
numpy
,scipy
,h5py
,pyscf
,ase
,spglib
,irbasis
,cvxpy
, andbaryrat
. - C++ libraries:
Eigen
,GMP
,MPFR
pytest
for testing- Maxent external C++ librar needs to be built separately to run analytic continuation tasks using the maxent method.
Features
- Generate input for Green/WeakCoupling.
- Compute molecular/natural orbitals.
- Mulliken analyasis based on symmetrical atomic orbitals.
- Fourier transformation between real and reciprocal space.
- Fourier transformation between imaginary-time and Matsuabara frequency domain on IR grids.
- Wannier interpolation
- Maxent analytical continuation (External C++ library required: https://github.com/CQMP/Maxent)
- Nevanlinna analytical continuation, based on Fei et.al. Phys. Rev. Lett. 126, 056402 (2021).
- PES analytical continuation, based on Phys. Rev. B 107, 075151 (2023).
- Caratheodory analytical continuation for complex valued matrices (External C++ library in
Caratheodory
, authored by Fei et.al. Phys. Rev. B 104, 165111 (2021).
To-Do-List
- Migrate to newer IR grid format
- Improved README and documentation on where to find examples (perhaps a sub-README in the examples folder),
- (for current implementation of Nevanlinna) re-integrate Hardy optimization
- Fix
examples/winter*.py
: The original example for Silicon has been modified to Hydrogen (for which test data is available). The high-symmetry points in the interpolation need to be readjusted accordingly.
Contirbutions to the code
- Most of the
pesto
source code was written by @cnyeh - Nevanlinna analytic continuation was implemented by @jianiOnly
- Clean up and packaging of the code and extension modules, including Nevanlinna and Caratheodory, was performed by by @gauravharsha
- ES analytic continuation implemented by @gauravharsha
- Example for spaghetti diagrams for occupation numbers added by @pavel-po
- C++ wrapper to GMP and MPFR float numbers and packaging @iskakoff
- Green/WeakCoupling input generation @cnyeh and @iskakoff
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