Bugfix and update - Githubissues

dftd4 / cpp-d4

C++ port of DFT-D4

GNU Lesser General Public License v3.0

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Bugfix and update #6

Closed marvinfriede closed 1 year ago

marvinfriede commented 1 year ago

fixes some bugs in the code
update parameters from reference.inc
- fixes wrong number of reference systems
- fixes refc for some elements
- fixes wrong charges (clsq) and charge scaling (clsh) for elements added in the periodic extension

The dispersion energy now reproduces the Fortran implementation (tested for ROST61).

Gradient checks are missing. This will be handled in a separate PR.