Description:
greenmbtools 0.2.4b9
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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, green-ac, pyscf, ase, spglib, irbasis, cvxpy, and baryrat.
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
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
Customer Reviews
There are no reviews.
