paramselect.py 文件源码

def _shift_reference_state(desired_data, feature_transform, fixed_model):
    """
    Shift data to a new common reference state.
    """
    total_response = []
    for dataset in desired_data:
        values = np.asarray(dataset['values'], dtype=np.object)
        if dataset['solver'].get('sublattice_occupancies', None) is not None:
            value_idx = 0
            for occupancy, config in zip(dataset['solver']['sublattice_occupancies'],
                                         dataset['solver']['sublattice_configurations']):
                if dataset['output'].endswith('_FORM'):
                    pass
                elif dataset['output'].endswith('_MIX'):
                    values[..., value_idx] += feature_transform(fixed_model.models['ref'])
                    pass
                else:
                    raise ValueError('Unknown property to shift: {}'.format(dataset['output']))
                value_idx += 1
        total_response.append(values.flatten())
    return total_response