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Specifications and Common Mistakes

- Specifications and Common Mistakes:

- Misspellings or punctuation mistakes,incorrect formulas, abnormal display.

- Incorrect links, empty cells, or wrong formats.

- Chinese characters in English context.

- Minor inconsistencies between the UI and descriptions.

- Low writing fluency that does not affect understanding.

- Incorrect version numbers, including software package names and version numbers on the UI.

Usability

- Usability:

- Incorrect or missing key steps.

- Missing main function descriptions, keyword explanation, necessary prerequisites, or precautions.

- Ambiguous descriptions, unclear reference, or contradictory context.

- Unclear logic, such as missing classifications, items, and steps.

Correctness

- Correctness:

- Technical principles, function descriptions, supported platforms, parameter types, or exceptions inconsistent with that of software implementation.

- Incorrect schematic or architecture diagrams.

- Incorrect commands or command parameters.

- Incorrect code.

- Commands inconsistent with the functions.

- Wrong screenshots.

- Sample code running error, or running results inconsistent with the expectation.

Risk Warnings

- Risk Warnings:

- Lack of risk warnings for operations that may damage the system or important data.

Content Compliance

- Content Compliance:

- Contents that may violate applicable laws and regulations or geo-cultural context-sensitive words and expressions.

- Copyright infringement.

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Problem description

Describe the bug so that we can quickly locate the problem.

sponge.function.GetShiftGrad

View Source On Gitee
class sponge.function.GetShiftGrad(num_atoms: int, bonds: Tensor, num_walkers: int = 1, dimension: int = 3, use_pbc: bool = None)[source]

Module for calculating the differentiation of B matrix whose dimensions are: K*N*D.

Parameters
  • num_atoms (int) – Number of atoms in system.

  • bonds (Tensor) – Tensor of shape (C,2) . Data type is int. Bonds need to be constraint.

  • num_walkers (int) – Number of multiple walkers.

  • dimension (int) – Dimension.

  • use_pbc (bool) – Whether to use periodic boundary condition.