Fix Procar.get_projection_on_elements for structures with multiple same-element ionic sites
#3261
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Signed-off-by: Naoto kawaguchi <[email protected]>
janosh
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needs testing
Na-Kawa
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Na-Kawa
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Add test for get_projction_on_elements() when structure have multiple ionic sites with the same elements. Signed-off-by: Naoto kawaguchi <[email protected]>
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Hello @janosh, |
janosh
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Aug 23, 2023
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Procar.get_projection_on_elements for structures with multiple same-element ionic sites
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Summary
Major changes:
Fixes a bug in the get_projection_on_elements function of Procar. In the current version, the code computes projections only for the final ion of each element when there are multiple ionic sites of the same element in the structure. To ensure projections are correctly computed and accumulated for all ions, I have corrected the assignment operator from '=' to '+='."