FluctuatingChargeResponse

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For a model whose charges minimize E(q) = chi . q + q . J q / 2 subject to a fixed total charge, the induced dipole and the dipole polarizability follow from the electronegativities chi = dE/dq and hardness matrix J = d^2E/dq^2. Given those (and their nuclear-coordinate derivatives), expand returns the coordinate expansions of both.

Methods and Properties

 

@classmethod
mu_factor(cls, total_charge, X, J_inv):

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@classmethod
dipole_factor_expansion(cls, coords, total_charge, X, J_inv):

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@classmethod
polarizability_factor(cls, coords, J_inv):

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@classmethod
expand(cls, total_charge, coords, potential_by_charges_by_coords):

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  • total_charge: Any

    the total charge

  • coords: Any

    nuclear coordinates, (..., natoms, 3)

  • potential_by_charges_by_coords: Any

    [[E, dE/dx, ...], [chi, dchi/dx, ...], [J, dJ/dx, ...]] (charge-derivative order outermost, coordinate-derivative order innermost)

  • :returns: list[list[np.ndarray]]

    [dipole_expansion, polarizability_expansion] (each a list over coordinate orders), truncated to the available charge-derivative orders

 

@classmethod
distorted_harmonic_polarizabilities(cls, charges, dipole_expansion, coords, hessians):

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