example.py

import numgrid

radial_precision = 1.0e-12
min_num_angular_points = 86
max_num_angular_points = 302

proton_charges = [8, 1, 1]

center_coordinates_bohr = [(0.0, 0.0, 0.0), (1.43, 0.0, 1.1), (-1.43, 0.0, 1.1)]

# cc-pVDZ basis
alpha_max = [
    11720.0,  # O
    13.01,  # H
    13.01,  # H
]
alpha_min = [
    {0: 0.3023, 1: 0.2753, 2: 1.185},  # O
    {0: 0.122, 1: 0.727},  # H
    {0: 0.122, 1: 0.727},  # H
]

for center_index in range(len(center_coordinates_bohr)):
    # atom grid using explicit basis set parameters
    coordinates, weights = numgrid.atom_grid(
        alpha_min[center_index],
        alpha_max[center_index],
        radial_precision,
        min_num_angular_points,
        max_num_angular_points,
        proton_charges,
        center_index,
        center_coordinates_bohr,
        hardness=3,
    )

    # atom grid using basis set name
    # this takes a second or two for the REST API request
    coordinates, weights = numgrid.atom_grid_bse(
        "cc-pVDZ",
        radial_precision,
        min_num_angular_points,
        max_num_angular_points,
        proton_charges,
        center_index,
        center_coordinates_bohr,
        hardness=3,
    )

# radial grid (LMG) using explicit basis set parameters
radii, weights = numgrid.radial_grid_lmg(
    alpha_min={0: 0.3023, 1: 0.2753, 2: 1.185},
    alpha_max=11720.0,
    radial_precision=1.0e-12,
    proton_charge=8,
)

# radial grid (LMG) using basis set name
radii, weights = numgrid.radial_grid_lmg_bse(
    basis_set="cc-pVDZ",
    radial_precision=1.0e-12,
    proton_charge=8,
)

# radial grid with 100 points using Krack-Koster approach
radii, weights = numgrid.radial_grid_kk(num_points=100)

# angular grid with 14 points
coordinates, weights = numgrid.angular_grid(num_points=14)