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Add D4 parameters for RSHs#220

Merged
marvinfriede merged 10 commits intodftd4:mainfrom
marvinfriede:params-rsh
Nov 13, 2023
Merged

Add D4 parameters for RSHs#220
marvinfriede merged 10 commits intodftd4:mainfrom
marvinfriede:params-rsh

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@marvinfriede marvinfriede commented Oct 24, 2023

Add parameters for the following range-separated hybrid functionals:

  • CAM-QTP(01)
  • LC-ωPBE
  • LC-ωPBEh
  • ωB97M-rev
  • ωB97X-3c
  • ωB97X-rev (from ωB97X-3c paper)

@marvinfriede marvinfriede marked this pull request as draft October 24, 2023 15:04
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codecov bot commented Oct 25, 2023

Codecov Report

Merging #220 (f90e6fe) into main (0627ec8) will decrease coverage by 0.10%.
The diff coverage is 30.86%.

@@            Coverage Diff             @@
##             main     #220      +/-   ##
==========================================
- Coverage   41.14%   41.05%   -0.10%     
==========================================
  Files          33       33              
  Lines        2863     2906      +43     
  Branches     1287     1310      +23     
==========================================
+ Hits         1178     1193      +15     
- Misses        999     1013      +14     
- Partials      686      700      +14     
Files Coverage Δ
test/unit/test_param.f90 50.00% <ø> (ø)
app/cli.f90 21.42% <0.00%> (-0.13%) ⬇️
test/unit/test_dftd4.f90 64.23% <71.42%> (-0.17%) ⬇️
src/dftd4/utils.f90 20.00% <36.84%> (+20.00%) ⬆️
app/driver.f90 10.25% <0.00%> (-0.94%) ⬇️
src/dftd4/param.f90 33.07% <33.33%> (-0.18%) ⬇️

... and 1 file with indirect coverage changes

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Could you also add tests for the newly added parameters?

@TyBalduf TyBalduf linked an issue Oct 27, 2023 that may be closed by this pull request
@marvinfriede marvinfriede marked this pull request as ready for review November 11, 2023 08:03
@marvinfriede marvinfriede requested a review from awvwgk November 11, 2023 08:05
@marvinfriede marvinfriede merged commit ea1311b into dftd4:main Nov 13, 2023
@marvinfriede marvinfriede deleted the params-rsh branch November 13, 2023 07:50
@aizvorski aizvorski mentioned this pull request Aug 29, 2024
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Add r2SCAN-3c and wB97X-3c parameters

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