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New D3(BJ) parametrizations #91

Merged
merged 10 commits into from
Sep 23, 2024
Merged

New D3(BJ) parametrizations #91

merged 10 commits into from
Sep 23, 2024

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foxtran
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@foxtran foxtran commented Sep 23, 2024

Closes #86
Closes #87

The values are taken from:

  1. https://www.rsc.org/suppdata/c7/cp/c7cp04913g/c7cp04913g1.pdf (PW91)
  2. https://doi.org/10.1039/C6CP00688D (dRPA75)
  3. https://pubs.acs.org/doi/10.1021/acs.jpca.1c01295 (SCS-dRPA75, optSCS-dRPA75, and DSD-...)

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codecov bot commented Sep 23, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 50.48%. Comparing base (3a50cbd) to head (26723d8).
Report is 20 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #91      +/-   ##
==========================================
+ Coverage   48.63%   50.48%   +1.85%     
==========================================
  Files          34       24      -10     
  Lines        3707     2460    -1247     
  Branches     1518      987     -531     
==========================================
- Hits         1803     1242     -561     
+ Misses       1207      877     -330     
+ Partials      697      341     -356     

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@awvwgk
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awvwgk commented Sep 23, 2024

Can you add those in assets/parameters.toml as well and include the DOIs there for reference?

src/dftd3/param.f90 Outdated Show resolved Hide resolved
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Looks good to me.

@awvwgk awvwgk merged commit 629b5ae into dftd3:main Sep 23, 2024
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Successfully merging this pull request may close these issues.

Coefficients for dRPA75-D3BJ are not implemented Coefficients for PW91 are not implemented
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