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Added actinide parameters.#24

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lukaswittmann merged 19 commits intogrimme-lab:mainfrom
lukaswittmann:actinides
Dec 19, 2023
Merged

Added actinide parameters.#24
lukaswittmann merged 19 commits intogrimme-lab:mainfrom
lukaswittmann:actinides

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@lukaswittmann lukaswittmann commented Nov 20, 2023 •
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Added the following actinide parameters. The errors are given in e- for the used fit set.
Overall, we find a mean squared error of 0.019e- and a root mean squared error of 0.137e-.

Element Number chi eta kcn rad MAE MSE RMSE MaxE MinE
Fr 87 1.066 0.100 0.000 1.041 0.109 0.019 0.136 0.811 -0.528
Ra 88 0.682 0.158 0.000 0.606 0.105 0.018 0.135 0.581 -0.626
Ac 89 1.260 -0.010 0.003 1.939 0.096 0.017 0.129 0.952 -0.850
Th 90 0.400 0.137 0.004 0.502 0.103 0.021 0.144 0.470 -0.879
Pa 91 0.295 0.160 0.004 0.582 0.111 0.025 0.157 0.512 -0.843
U 92 0.755 0.124 0.002 0.731 0.097 0.018 0.134 0.420 -0.709
Np 93 0.423 0.133 0.005 0.495 0.103 0.021 0.144 0.434 -0.774
Pu 94 0.536 0.115 0.003 0.677 0.102 0.020 0.141 0.373 -0.927
Am 95 0.589 0.122 0.004 0.596 0.099 0.017 0.130 0.474 -0.607
Cm 96 0.503 0.082 0.004 0.353 0.100 0.017 0.130 0.503 -0.648
Bk 97 0.026 0.651 -0.003 0.299 0.097 0.017 0.129 0.559 -0.594
Cf 98 0.454 0.186 -0.002 0.496 0.105 0.020 0.140 0.426 -0.594
Es 99 0.631 0.167 0.001 0.558 0.102 0.019 0.136 0.738 -0.647
Fm 100 0.460 0.151 0.000 0.490 0.101 0.018 0.135 0.448 -0.664
Md 101 1.016 0.101 0.000 1.051 0.098 0.017 0.130 0.463 -0.625
No 102 1.172 0.105 0.000 0.957 0.105 0.018 0.135 0.603 -0.555
Lr 103 0.235 0.690 -0.025 0.359 0.104 0.019 0.139 0.591 -0.603

awvwgk
awvwgk approved these changes Nov 20, 2023
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Thanks for sharing. Looks good to me.

Could we maybe have a test which covers the new elements? Also, looks like the CI needs some attention to run our build correctly again.

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lukaswittmann commented Nov 22, 2023

Fixed the build CI for ubuntu/macos, thanks to @Albkat!

@marvinfriede marvinfriede mentioned this pull request Dec 11, 2023
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codecov bot commented Dec 18, 2023 •
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Codecov Report

Attention: 6 lines in your changes are missing coverage. Please review.

Comparison is base (4281891) 0.00% compared to head (e96a860) 47.52%.

❗ Current head e96a860 differs from pull request most recent head 73d73e5. Consider uploading reports for the commit 73d73e5 to get more accurate results

Files Patch % Lines
test/test_model.f90 40.00% 0 Missing and 6 partials ⚠️
Additional details and impacted files 
@@            Coverage Diff            @@
##           main      #24       +/-   ##
=========================================
+ Coverage      0   47.52%   +47.52%     
=========================================
  Files         0       18       +18     
  Lines         0     1553     +1553     
  Branches      0      708      +708     
=========================================
+ Hits          0      738      +738     
- Misses        0      462      +462     
- Partials      0      353      +353

☔ View full report in Codecov by Sentry.
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@lukaswittmann lukaswittmann merged commit 366f380 into grimme-lab:main Dec 19, 2023
@lukaswittmann lukaswittmann deleted the actinides branch December 19, 2023 12:09
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