fix sqm energy#283
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The code read the electronic energy instead of the total SCF energy. This commit fixes it.
Codecov Report
@@ Coverage Diff @@
## devel #283 +/- ##
==========================================
- Coverage 81.57% 81.56% -0.02%
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Files 62 62
Lines 5173 5169 -4
==========================================
- Hits 4220 4216 -4
Misses 953 953
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wanghan-iapcm
approved these changes
May 13, 2022
wanghan-iapcm
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Interesting bug. Approve.
Ericwang6
approved these changes
May 13, 2022
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The code read the electronic energy (the following line of the total SCF energy) instead of the total SCF energy. This commit fixes it.
I have discussed with @Ericwang6. This should be the reason that our DP forces are good but DP energies are extremely bad.