Document feedback

Question document fragment

When a question document fragment contains a formula, it is displayed as a space.

Submission type

issue

It's a little complicated...

I'd like to ask someone.

PR

Just a small problem.

I can fix it online!

Please select the submission type

Problem type

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.

Please select the type of question

Problem description

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

Submit

Document feedback

sponge.function.lennard_jones_potential

sponge.function.lennard_jones_potential(epsilon: Tensor, sigma: Tensor, r_ij: Tensor, mask: Tensor = None)

Calculate Lennard-Jones (LJ) potential with $ϵ$ and $\sigma$.

Math:

$$E_{lj}(r_{ij})=4ϵ[{\left(\frac{\sigma }{r_{ij}}\right)}^{12}-{\left(\frac{\sigma }{r_{ij}}\right)}^6]$$

Parameters

• epsilon (Tensor) – Tensor of shape (…). Data type is float. Well depth $ϵ$.

• sigma (Tensor) – Tensor of shape (…). Data type is float. Characteristic distance $\sigma$.

• r_ij (Tensor) – Tensor of shape (…). Data type is float. Distance $r_{ij}$ between atoms $i$ and $i$.

• mask (Tensor) – Tensor of shape (…). Data type is bool. Mask for distances $r_{ij}$. Default: None.

Returns

E_coulomb (Tensor), Tensor of shape (…). Data type is float.

Supported Platforms:

Ascend GPU