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Allow scaling of dispersion energy in GFN-FF #359

Merged
merged 2 commits into from
Oct 4, 2020
Merged

Allow scaling of dispersion energy in GFN-FF #359

merged 2 commits into from
Oct 4, 2020

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awvwgk
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@awvwgk awvwgk commented Oct 2, 2020

  • add $gfn/dispscale= keyword
  • store dispersion scaling in calc%param%dispscale
  • pass dispersion scaling to d3_gradient routine of GFN-FF

awvwgk added 2 commits October 2, 2020 16:31
@awvwgk
Allow scaling of dispersion energy in GFN-FF
2dd20a6 
- add $gfn/dispscale=<real> keyword
- store dispersion scaling in calc%param%dispscale
- pass dispersion scaling to d3_gradient routine of GFN-FF
@awvwgk
Also remove troublesome PGI preprocessor from hessian (again)
6a00139
@awvwgk awvwgk added the enhancement New feature or request label Oct 2, 2020
@awvwgk awvwgk added this to the v6.4.0 milestone Oct 2, 2020
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codecov bot commented Oct 2, 2020

Codecov Report

❗ No coverage uploaded for pull request base (master@af80f7f). Click here to learn what that means.
The diff coverage is 77.77%.

Impacted file tree graph

@@            Coverage Diff            @@
##             master     #359   +/-   ##
=========================================
  Coverage          ?   40.56%           
=========================================
  Files             ?      302           
  Lines             ?    50605           
  Branches          ?        0           
=========================================
  Hits              ?    20530           
  Misses            ?    30075           
  Partials          ?        0
Impacted Files Coverage Δ
src/gfnff/data.f90 96.15% <ø> (ø)
src/hessian.F90 0.00% <ø> (ø)
src/setparam.f90 23.80% <ø> (ø)
src/set_module.f90 27.76% <33.33%> (ø)
src/gfnff/gdisp0.f90 96.66% <100.00%> (ø)
src/gfnff/gfnff_eg.f90 96.74% <100.00%> (ø)
src/gfnff/gfnff_setup.f90 68.88% <100.00%> (ø)

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@awvwgk awvwgk merged commit 7e8e21c into grimme-lab:master Oct 4, 2020
@awvwgk awvwgk deleted the disp-scaling branch October 4, 2020 12:28
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