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[Feature Request] Automatically have the zbl potential energy decay to 0 at rcut. #1973

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Chengqian-Zhang opened this issue Oct 6, 2022 · 0 comments · Fixed by #3794
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Summary

When I use the dp-zbl switch, is it possible to automatically have the zbl potential energy decay to 0 at rcut?

Detailed Description

When we build the zbl potential table, the value of the potential at rcut is often not zero, so I need to write my own interpolation function to make the zbl potential decay to zero at rcut, which will increase the burden of the user, so I want the program to automatically make the potential decay to zero at rcut based on the zbl potential table given by the user.

Further Information, Files, and Links

Suppose my rcut is 6 Ångström.
The result should be like:
image
And it should not be like:
image

@njzjz njzjz transferred this issue from deepmodeling/dpgen Oct 6, 2022
@wanghan-iapcm wanghan-iapcm self-assigned this Oct 7, 2022
@njzjz njzjz removed the new feature label Nov 2, 2023
njzjz added a commit to njzjz/deepmd-kit that referenced this issue May 18, 2024
@njzjz njzjz linked a pull request May 18, 2024 that will close this issue
github-merge-queue bot pushed a commit that referenced this issue May 23, 2024
Fix #1895. Fix #1973.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit

- **New Features**
- Enhanced model configurations with an optional cutoff radius (`rcut`)
for tabulated potentials.
<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
@njzjz njzjz closed this as completed May 23, 2024
mtaillefumier pushed a commit to mtaillefumier/deepmd-kit that referenced this issue Sep 18, 2024
Fix deepmodeling#1895. Fix deepmodeling#1973.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit

- **New Features**
- Enhanced model configurations with an optional cutoff radius (`rcut`)
for tabulated potentials.
<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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3 participants