pytc.vmc.mcmc_utils._distribute_electrons_by_pairing¶

pytc.vmc.mcmc_utils._distribute_electrons_by_pairing(atom_charges, n_alpha, n_beta)[source]¶

Distribute electrons across atoms following physical pairing patterns.

This algorithm follows the typical pattern of filling atomic orbitals: first up, then down, alternating until the atom is filled or we run out of electrons.

Parameters:

atom_charges – Array of atomic charges
n_alpha – Total number of up-spin electrons to distribute
n_beta – Total number of down-spin electrons to distribute

Returns:

Tuple of (alpha_counts, beta_counts) arrays showing distribution by atom