pytc.vmc.mcmc_utils.init_electron_configs

pytc.vmc.mcmc_utils.init_electron_configs(atom_coords, atom_charges, n_electrons, n_walkers, key, n_alpha=None, log_init=True)[source]

Initialize electron configurations based on atomic positions with proper spin ordering.

Parameters:

  • atom_coords – Array of atom coordinates with shape (n_atoms, 3)

  • atom_charges – Array of atomic charges with shape (n_atoms,)

  • n_electrons – Total number of electrons in the system

  • n_walkers – Number of walker configurations to generate

  • key – PRNG key for random initialization

  • n_alpha – Number of up-spin electrons (if None, defaults to n_electrons//2)

  • log_init (bool)

Returns:

Array of shape (n_walkers, n_electrons, 3) with initial positions where the first n_alpha positions are up-spin electrons