Changeset b6f776 for src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

Timestamp:

Oct 9, 2016, 9:19:14 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges

Children:

4d08b7

Parents:

dfd0f7

git-author:

Frederik Heber <heber@…> (10/09/16 21:19:12)

git-committer:

Frederik Heber <heber@…> (10/09/16 21:19:14)

Message:

FIX: PartialNucleiChargeFitter needs to reconstruct matrix after SVD.

• SVD overwrites original matrix and this causes the residuum to be calculated wrong.

(No files)