deepmd.pt.utils.env_mat_stat

Module Contents

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 environemntal matrix.

class deepmd.pt.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, torch.Tensor]) → Dict[str, deepmd.utils.env_mat_stat.StatItem]

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

Parameters:

env_mattorch.Tensor

The environment matrix.

Returns:

Dict[str, StatItem]

The statistics of the environment matrix.

class deepmd.pt.utils.env_mat_stat.EnvMatStatSe(descriptor: deepmd.pt.model.descriptor.DescriptorBlock)

Bases: EnvMatStat

Environmental matrix statistics for the se_a/se_r environemntal matrix.

Parameters:

descriptorDescriptorBlock

The descriptor of the model.

iter(data: List[Dict[str, torch.Tensor | List[Tuple[int, int]]]]) → Iterator[Dict[str, deepmd.utils.env_mat_stat.StatItem]]

Get the iterator of the environment matrix.

Parameters:

dataList[Dict[str, Union[torch.Tensor, 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__()