Print atomic dispersion energies

[marvinfriede]

• 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 ```

[codecov[bot]]

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%)	:arrow_down:
app/driver.f90	19.29% <16.66%> (-0.35%)	:arrow_down:
src/dftd3/disp.f90	54.71% <50.00%> (-6.51%)	:arrow_down:

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