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pygau2grid

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D.G.A. Smith's C-based python module for fast computation of a Gaussian and its derivative on a grid

Installation

To install this package, run one of the following:

Conda
$conda install psi4::pygau2grid

Usage Tracking

2.0.7
2.0.5
2.0.3
2.0.1
1.3.1
5 / 8 versions selected
Total downloads: 0

Description

A collocation code for computing gaussians on a grid of the form: out_Lp = x^l y^m z^n \sum_i coeff_i e^(exponent_i * (|center - p|)^2) , where the returned matrix dimension are the angular momentum (L) by number of requested points (p).

About

Summary

D.G.A. Smith's C-based python module for fast computation of a Gaussian and its derivative on a grid

Information Last Updated

Mar 25, 2025 at 16:23

License

BSD-3-Clause

Total Downloads

2.0K

Platforms

Linux 64 Version: 1.3.1
macOS 64 Version: 1.3.1