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.

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

mindspore.ops.BondEnergy

class mindspore.ops.BondEnergy(*args, **kwargs)

Calculate the harmonic potential energy between each bonded atom pair. Assume our system has n atoms and m harmonic bonds.

$$dr=(x_1-x_2,y_1-y_2,z_1-z_2)$$

$$E=k\ast (|dr|-r_0{)}^2$$

Parameters

• atom_numbers (int32) – the number of atoms n.

• bond_numbers (int32) – the number of harmonic bonds m.

Inputs:

• uint_crd_f (Tensor, uint32 ) - [n, 3], the unsigned int coordinate value of each atom.

• scaler_f (Tensor, float32) - [3,], the 3-D scale factor (x, y, z), between the real space float coordinates and the unsigned int coordinates.

• atom_a (Tensor, int32) - [m,], the first atom index of each bond.

• atom_b (Tensor, int32) - [m,], the second atom index of each bond.

• bond_k (Tensor, float32) - [m,], the force constant of each bond.

• bond_r0 (Tensor, float32) - [m,], the equlibrium length of each bond.

Outputs:

• bond_ene (Tensor, float32) - [m,], the harmonic potential energy for each bond.

Supported Platforms:

GPU