Python get_mulliken_operators Examples

Example #1

File: common.py Project: crisely09/horton

def compute_mulliken_charges(obasis, lf, numbers, dm):
    operators = get_mulliken_operators(obasis, lf)
    populations = np.array([operator.contract_two('ab,ab', dm) for operator in operators])
    return numbers - np.array(populations)

Example #2

def compute_mulliken_charges(obasis, lf, numbers, dm):
    operators = get_mulliken_operators(obasis, lf)
    populations = np.array(
        [operator.contract_two('ab,ab', dm) for operator in operators])
    return numbers - np.array(populations)

Example #3

File: common.py Project: kcantosh/horton

def compute_mulliken_charges(obasis, lf, pseudo_numbers, dm):
    operators = get_mulliken_operators(obasis, lf)
    populations = np.array([operator.contract_two('ab,ab', dm) for operator in operators])
    assert pseudo_numbers.shape == populations.shape
    return pseudo_numbers - np.array(populations)