add docstring to DescrptSeA
#1017
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Contains other cleanups.
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@@ Coverage Diff @@
## devel #1017 +/- ##
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- Coverage 75.02% 64.28% -10.74%
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Files 86 5 -81
Lines 6923 14 -6909
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- Hits 5194 9 -5185
+ Misses 1729 5 -1724 Continue to review full report at Codecov.
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amcadmus
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Aug 23, 2021
deepmd/descriptor/se_a.py
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| 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.
amcadmus
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Aug 23, 2021
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* add docstring to `DescrptSeA` Contains other cleanups. * fix the equation of `s(r)`
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Contains other cleanups.