Actinides #31
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Actinides #31
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…des + Fr, Ra. The strategy employed to calculate the new values is to use the scaled by 0.7 sum of respective covalent radii for every element pair
… new version contains all dynamic polarizabilities for all reference structures of all actinides elements + Fr, Ra.
…atch the dimensions of new CN and C6 precomputed tensors.
…h the new dimensions (104, 7 respectively).
…), the dtype was mssing in both cases.
for more information, see https://pre-commit.ci
…y and CN,weights,C6,disp2,disp3 values in samples.py
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
Codecov Report
@@ Coverage Diff @@
## main #31 +/- ##
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Coverage 98.61% 98.61%
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Files 18 18
Lines 362 362
Branches 42 42
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Hits 357 357
Misses 4 4
Partials 1 1
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This is an implementation of DFTD3 for all actinide elements + Fr, Ra.
All the necessary parameters (C6 coefficients, Rcutoff, CN for reference systems) have been updated for previously contained actinides. Also, the tests have been adjusted accordingly to match the new dimensions of the precomputed data (C6 coefficients and Rcutoff, the new test molecule AmF3 was added).