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Print atomic dispersion energies#46

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marvinfriede merged 2 commits intomainfrom
atomic-dispersion
Aug 9, 2023
Merged

Print atomic dispersion energies#46
marvinfriede merged 2 commits intomainfrom
atomic-dispersion

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@marvinfriede marvinfriede commented Aug 6, 2023 •
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  • print atomic dispersion energies in Hartree and kcal/mol
  • requires additional verbosity level (i.e., >2)
Example Output 
-----------------------------------
 s i m p l e   D F T - D 3  v1.0.0
-----------------------------------

Rational (Becke-Johnson) damping: D3(BJ)
---------------------
  s6         1.0000
  s8         2.4000
  s9         0.0000
  a1         0.6300
  a2         5.0000
 alp        14.0000
--------------------

Atom-resolved dispersion energies:
--------------------------------------------------
     #    Z           [Hartree]      [kcal/mol]
--------------------------------------------------
     1   11 Na  -0.76748306E-03     -0.48160289
     2    1 H   -0.24893380E-03     -0.15620832
     3    8 O   -0.36382575E-03     -0.22830411
     4    1 H   -0.28480067E-03     -0.17871512
     5    9 F   -0.30407223E-03     -0.19080820
     6    1 H   -0.30221975E-03     -0.18964576
     7    1 H   -0.35383148E-03     -0.22203261
     8    8 O   -0.43647474E-03     -0.27389203
     9    7 N   -0.66531601E-03     -0.41749210
    10    1 H   -0.24273005E-03     -0.15231541
    11    1 H   -0.28733317E-03     -0.18030428
    12   17 Cl  -0.97017183E-03     -0.60879201
    13    5 B   -0.57848073E-03     -0.36300214
    14    5 B   -0.57521461E-03     -0.36095262
    15    7 N   -0.59906392E-03     -0.37591828
    16   13 Al  -0.10276807E-02     -0.64487938
--------------------------------------------------

Dispersion energy:      -8.0076324944923E-03 Eh

[Info] Dispersion energy written to .EDISP

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codecov bot commented Aug 6, 2023 •
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Codecov Report

Merging #46 (68373f6) into main (5ee8c4d) will decrease coverage by 0.27%.
The diff coverage is 20.00%.

@@            Coverage Diff             @@
##             main      #46      +/-   ##
==========================================
- Coverage   50.42%   50.15%   -0.27%     
==========================================
  Files          34       34              
  Lines        3758     3776      +18     
  Branches     1595     1601       +6     
==========================================
- Hits         1895     1894       -1     
- Misses       1192     1206      +14     
- Partials      671      676       +5
Files Changed Coverage Δ
src/dftd3/output.f90 13.50% <0.00%> (-0.40%) ⬇️
app/driver.f90 19.29% <16.66%> (-0.35%) ⬇️
src/dftd3/disp.f90 54.71% <50.00%> (-6.51%) ⬇️

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awvwgk
awvwgk requested changes Aug 6, 2023
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Looks good to me. But I would prefer to have the two routines merged in one generic Interface as get_dispersion.

@marvinfriede marvinfriede merged commit cdd0a85 into main Aug 9, 2023
@marvinfriede marvinfriede deleted the atomic-dispersion branch August 9, 2023 18:05
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