fix cp2k post fp numerical mismatch

[robinzyb]

regenerate tests/generator/out_data_post_fp_cp2k/orig as new reference data.

[codecov-commenter]

Codecov Report

Merging #644 (02a6342) into devel (38f01c2) will not change coverage.
The diff coverage is n/a.

@@           Coverage Diff           @@
##            devel     #644   +/-   ##
=======================================
  Coverage   33.91%   33.91%           
=======================================
  Files          86       86           
  Lines       15428    15428           
=======================================
  Hits         5233     5233           
  Misses      10195    10195           

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