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Implement quality test on ELF data #2

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jhidding opened this issue Sep 21, 2016 · 2 comments
Open

Implement quality test on ELF data #2

jhidding opened this issue Sep 21, 2016 · 2 comments
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@atheulings
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@jhidding
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The integral of the ELF data should give a (material dependent) constant.
@jhidding
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Annemarie: Thomas came up with this one; maybe you know what this is supposed to mean?

@atheulings
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The f-sum rule (Abril, 1998 eq. 8) should be true:

image

Where n is the atomic density of the target.
In the case of a compound, the f-sum rule will be equal to the average number of electrons per atom.

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@jhidding @atheulings