示例#1
0
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)
示例#2
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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)
示例#3
0
文件： common.py 项目： 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)