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…rivatives (charge and energy derivative don't work so far)
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
parameter update for Ac from Dec 13, 2024, 14:55
Updates to code structure
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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Please revert to the old format to make the diff smaller.
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Co-authored-by: Marvin Friede <51965259+marvinfriede@users.noreply.github.com>
Co-authored-by: Marvin Friede <51965259+marvinfriede@users.noreply.github.com>
Co-authored-by: Marvin Friede <51965259+marvinfriede@users.noreply.github.com>
Co-authored-by: Marvin Friede <51965259+marvinfriede@users.noreply.github.com>
Co-authored-by: Marvin Friede <51965259+marvinfriede@users.noreply.github.com>
Co-authored-by: Marvin Friede <51965259+marvinfriede@users.noreply.github.com>
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This PR contains the implementation of the EEQ-BC charge model (see here).
The implementation contains full support for
EEQ-BC is implemented as an alternative model. The general solution of the linear system remains unchanged. The new capacitance matrix is handled in the cache and modifies only the final A-matrix and b-vector.
Additionally, we added explicit routines to calculate the EEQ and EEQ-BC charges, avoiding the through DFT-D4.