MolGrid
MolGrid is a Python library for constructing and manipulating molecular integration grids. It provides tools for generating atomic grids and combining them into molecular grids with support for Becke partitioning schemes.
Key Features
Flexible Grid Generation: Generate atomic and molecular integration grids using state-of-the-art quadrature rules
Becke Partitioning: Apply Becke weight partitioning schemes for accurate molecular grid weight distributions
Multiple Quadrature Rules: Support for Lebedev (angular) and Gauss-Chebyshev (radial) quadrature
Pure Python: Easy to install and use with standard scientific Python tools
Quick Start
from molgrid import Molecule, AtomicGrid, MolecularGrid
import numpy as np
# Create a molecule
atoms = [
Atom('H', [0.0, 0.0, 0.0]),
Atom('O', [1.0, 0.0, 0.00])
]
mol = Molecule(atoms)
# Combine into molecular grid with Becke partitioning
mol_grid = MolecularGrid(mol, nshells=75, nangpts=110, partition_method='becke')
# Access grid data
grid_points = mol_grid.coords # Shape: (N, 3)
weights = mol_grid.weights # Shape: (N,)
About
MolGrid was developed to provide researchers with an efficient, flexible tool for constructing integration grids in quantum chemistry calculations. It emphasizes code clarity and usability while maintaining computational efficiency.
Contents
Getting Started