5ef856fdf7adc60a36a57ca97dc0c6285a229372,examples/3d/scattering3d_qm7.py,,compute_qm7_solid_harmonic_scattering_coefficients,#Any#Any#Any#Any#Any#Any#Any#Any#,131

Before Change

        full_density_batch = generate_weighted_sum_of_gaussians(
                grid, pos_batch, full_batch, sigma, cuda=cuda)
        full_order_0 = compute_integrals(full_density_batch, integral_powers)
        full_scattering = scattering(
                full_density_batch, max_order=2, method="integral",
                integral_powers=integral_powers)

        val_density_batch = generate_weighted_sum_of_gaussians(
                grid, pos_batch, val_batch, sigma, cuda=cuda)
        val_order_0 = compute_integrals(val_density_batch, integral_powers)

After Change

        core_density_batch = full_density_batch - val_density_batch
        core_order_0 = compute_integrals(core_density_batch, integral_powers)
        core_scattering = scattering(core_density_batch)


        order_0.append(
            torch.stack([full_order_0, val_order_0, core_order_0], dim=-1))

Instances