deepmd.dpmodel.utils.env_mat_stat

Classes

EnvMatStat	A base class to store and calculate the statistics of the environment matrix.
EnvMatStatSe	Environmental matrix statistics for the se_a/se_r environmental matrix.

Module Contents

class deepmd.dpmodel.utils.env_mat_stat.EnvMatStat

Bases: deepmd.utils.env_mat_stat.EnvMatStat

A base class to store and calculate the statistics of the environment matrix.

compute_stat(env_mat: dict[str, deepmd.dpmodel.array_api.Array]) → dict[str, deepmd.utils.env_mat_stat.StatItem]

Compute the statistics of the environment matrix for a single system.

Parameters:

env_matArray

The environment matrix.

Returns:

dict[str, StatItem]

The statistics of the environment matrix.

class deepmd.dpmodel.utils.env_mat_stat.EnvMatStatSe(descriptor: deepmd.dpmodel.descriptor.Descriptor | deepmd.dpmodel.descriptor.DescriptorBlock)

Bases: EnvMatStat

Environmental matrix statistics for the se_a/se_r environmental matrix.

Parameters:

descriptorDescriptor or DescriptorBlock

The descriptor of the model.

descriptor

last_dim

iter(data: list[dict[str, numpy.ndarray | list[tuple[int, int]]]]) → collections.abc.Iterator[dict[str, deepmd.utils.env_mat_stat.StatItem]]

Get the iterator of the environment matrix.

Parameters:

datalist[dict[str, Union[np.ndarray, list[tuple[int, int]]]]]

The data.

Yields:

dict[str, StatItem]

The statistics of the environment matrix.

get_hash() → str

Get the hash of the environment matrix.

Returns:

str

The hash of the environment matrix.

__call__() → tuple[deepmd.dpmodel.array_api.Array, deepmd.dpmodel.array_api.Array]