baumeier commented 3 years ago

Initial implementation of single orbital Mulliken populations. Still needs:

[ ] checking of the sign
[ ] checking for proper integration in all parts
[ ] test

@sundaramvivek10 I think you can finish it from this base with some guidance @JensWehner @rubengerritsen.

codecov[bot] commented 3 years ago

Codecov Report

Merging #695 (ef49a8f) into master (9df5eb4) will decrease coverage by 0.0%. The diff coverage is 38.4%.

@@           Coverage Diff            @@
##           master    #695     +/-   ##
========================================
- Coverage    51.3%   51.3%   -0.1%     
========================================
  Files         294     294             
  Lines       26816   26825      +9     
========================================
+ Hits        13770   13773      +3     
- Misses      13046   13052      +6

Impacted Files	Coverage Δ
include/votca/xtp/esp2multipole.h	`0.0% <ø> (ø)`
src/libxtp/esp2multipole.cc	`0.0% <0.0%> (ø)`
src/libxtp/orbitals.cc	`64.5% <0.0%> (-0.8%)`	:arrow_down:
src/libxtp/populationanalysis.cc	`98.3% <83.3%> (-1.7%)`	:arrow_down:

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junghans commented 3 years ago

@JensWehner @rubengerritsen please resolve conflicts

junghans commented 3 years ago

Replaced by https://github.com/votca/votca/pull/843

votca / xtp

Orbital based mulliken populations #695

Codecov Report