stigrj commented 3 years ago

Fixes issue reported by Anders that chk initial guesses was limited by the chosen guess_prec, due to an orbital rotation immediately after loading the orbitals. Now the chk guess will get the full world_prec for this rotation. All other guesses will still use guess_prec, but they are anyway inherently limited by this precision in their construction (unlike chk).

codecov[bot] commented 3 years ago

Codecov Report

Merging #347 (6252635) into master (848c8b6) will not change coverage. The diff coverage is 100.00%.

@@           Coverage Diff           @@
##           master     #347   +/-   ##
=======================================
  Coverage   67.66%   67.66%           
=======================================
  Files         160      160           
  Lines       12334    12334           
=======================================
  Hits         8346     8346           
  Misses       3988     3988

Impacted Files	Coverage Δ
src/driver.cpp	`68.85% <100.00%> (ø)`

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stigrj commented 3 years ago

Any hope of fixing the bot, or should I just override?

robertodr commented 3 years ago

You should override. I've tried few things and none have worked...

stigrj commented 3 years ago

There was a conflict with the last PR, so I reverted the Minazo commits

MRChemSoft / mrchem

Fix precision issue with chk initial guess #347

Codecov Report