.. green-mbtools documentation master file, created by sphinx-quickstart on Mon Jul 21 18:42:26 2025. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. Overview ======== The `green-mbtools` is a python tool suite for Green's-function-based many-body calculations implemented in the `Green Software Package `_. This package contains two main modules: - `mint` (Mean-field 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, wannier interpolation and Mulliken analysis. Quickstart ---------- To install the `green-mbtools` binary package simply execute .. code-block:: bash pip install green-mbtools To get started with the post-processing of `green-mbpt` output, you can initialize the ``MB_post`` class using the input, output and Matsubara grid (aka IR grid) files: .. code-block:: python from green_mbtools.pesto import mb import matplotlib.pyplot as plt import numpy as np if __name__ == "__main__": # path to files input_path = "path/to/input.h5" output_path = "path/to/sim.h5" ir_path = "path/to/ir/grid.h5" # initialize the MB_post class my_mb = mb.initialize_MB_post(output_path, input_path, ir_path) # use my_mb to do other tasks # e.g., Nevanlinna analytic continuation to get spectral function on real-axis # with frequencies between -5 and 5 a.u. with 1001 grid points # and broadening parameter of 0.01 freqs, Aw = my_mb.AC_nevanlinna(n_real=1001, w_min=-5.0, w_max=5.0, eta=0.01) # trace over spin, k-points and orbitals Aw_traced = np.einsum('wska -> w', Aw) # plot the density of states freqs_ev = freqs * 27.211 # convert frequency from a.u. to eV plt.plot(freqs_ev, Aw_traced) plt.show() Features -------- The `mbtools` package comes with two sub-packages: `mint` and `pesto`. The `mint` sub-package contains utilities for the following tasks: * Generate input for Green/WeakCoupling. * Compute molecular/natural orbitals. * Mulliken analyasis based on symmetrical atomic orbitals. On the other hand, the `pesto` sub-package, formerly known as the `mbanalysis` package, caters to: * Fourier transformation between real and reciprocal space * Fourier transformation between imaginary-time and Matsuabara frequency domain on intermediate representation (IR) grids (see `Phys. Rev. B 101, 035144 (2020) `_ for further details) * Wannier interpolation * Maxent analytical continuation using the `external C++ library `_ * 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, implemented as a C++ library based on Fei et.al. `Phys. Rev. B 104, 165111 (2021) `_ Authors ------- The package is currently maintained by `Green-Phys `_, including `@egull `_ and `@gauravharsha `_. Complete list of contributors is available on the `Github page `_. Documentation for older versions -------------------------------- * `0.3.0 (latest) `_ .. toctree:: :maxdepth: 3 :caption: Contents: :glob: :hidden: install examples source_code_doc Github