Add dedr tests for charged systems and fix the electrostatic energy #25
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marvinfriede
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thfroitzheim
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This changes the energy, which as far as I know is only used in GFN0-xTB. Since xTB still uses its own eeq implementation, one could introduce a special case for GFN0-xTB to retain the same energies. However, I suspect that the GFN0 energy and gradient don't fit together in the charged case. |
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