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Add Madelung correction #172

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Add Madelung correction #172

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scemama
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@scemama scemama commented Dec 7, 2024

In periodic calculations, the Hartree-Fock exchange doesn't compensate well the periodic Coulomb part, and the Madelung constant has to be used to get the correct energy.

@scemama scemama changed the title Add Madelung constant Add Madelung correction Dec 7, 2024
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q-posev commented Dec 11, 2024

I am OK to merge if @kousuke-nakano is OK too

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