Changeset b51223

Timestamp:

Oct 10, 2016, 10:11:58 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_ChargeSampling_PBC

Parents:

afc28a

Message:

TODO: Adapt SaturatedFragment and MPQC.

• SaturatedFragment needs to shift all atoms such that the bonds are connected in the sense of open boundary conditions prior to creating the config for MPQC. For this we need to shift the original atom forth and back.
• MPQC when sampling the charge distribution needs to check not only the current position but also all 26 "mirror image" positions in case of periodic boundary conditions.
• PartialNucleiChargeFitter needs to adapted as the positions of the nuclei may not be at the place where it is in the charge distribution.

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