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add docstring to DescrptSeA#1017

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amcadmus merged 2 commits into
deepmodeling:develfrom
njzjz:docstring_se_e2_a
Aug 23, 2021
Merged

add docstring to DescrptSeA#1017
amcadmus merged 2 commits into
deepmodeling:develfrom
njzjz:docstring_se_e2_a

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@njzjz

@njzjz njzjz commented Aug 23, 2021

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Contains other cleanups.

image

image

Contains other cleanups.
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codecov-commenter commented Aug 23, 2021

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 75.03%. Comparing base (d42ca99) to head (2807df9).

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #1017      +/-   ##
==========================================
+ Coverage   75.02%   75.03%   +0.01%     
==========================================
  Files          86       81       -5     
  Lines        6923     6910      -13     
==========================================
- Hits         5194     5185       -9     
+ Misses       1729     1725       -4     

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Comment thread deepmd/descriptor/se_a.py
Comment on lines +42 to +47
s(r)=
\begin{cases}
\frac{1}{r}, & r<r_s \\
\frac{1}{r} \{ \frac{1}{2} \cos (\frac{\pi (r - r_s)}{ r_c - r_s} ) +\frac{1}{2} \}, & r_s \leq r<r_c \\
0, & r \geq r_c
\end{cases}

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We are now using 5-th order polynomial as switcher. It is smooth upto 2nd order derivative. The cosine switcher is only smooth upto the first order derivative.

https://github.com/njzjz/deepmd-kit/blob/24b433b20e51fc45c7ae587104d00cf732b0e92a/source/lib/include/switcher.h#L77-L92

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Oh, I don't know that.

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Updated equation:
image

@amcadmus amcadmus merged commit 297ce70 into deepmodeling:devel Aug 23, 2021
@njzjz njzjz deleted the docstring_se_e2_a branch August 23, 2021 04:46
gzq942560379 pushed a commit to HPC-AI-Team/deepmd-kit that referenced this pull request Sep 2, 2021
* add docstring to `DescrptSeA`

Contains other cleanups.

* fix the equation of `s(r)`
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3 participants