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Added option to perform electrostatic potential energy decomposition for ADFFragmentJob #310

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YHordijk
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@YHordijk YHordijk commented Sep 5, 2024

We added the option decompose_elstat to the constructor of ADFFragmentJob class. It will perform extra calculations that allow you to obtain energy terms that constitute the electrostatic potential energy. These are the electron–electron repulsion, electron–nucleus attraction and nucleus–nucleus repulsion. This decomposition further decomposes the electron–nucleus attraction into the fragment terms. It does so by removing the electrons of one fragment and interacting it with the other fragment.
We also added the new electrostatic terms to the Result.properties.energy.elstat object, specifically the new total, Vee, Ven and Vnn terms.

@YHordijk YHordijk added enhancement New feature or request tcutility.jobs labels Sep 5, 2024
@YHordijk YHordijk requested a review from SiebeLeDe September 5, 2024 15:03
@YHordijk YHordijk self-assigned this Sep 5, 2024
@YHordijk YHordijk added the tcutility.results Issues related to the results module label Sep 5, 2024
@YHordijk YHordijk marked this pull request as draft September 5, 2024 15:12
@YHordijk YHordijk marked this pull request as ready for review September 5, 2024 15:47
@SiebeLeDe SiebeLeDe merged commit 10f6562 into main Sep 13, 2024
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@YHordijk YHordijk deleted the 279-add-option-to-perform-electrostatic-decomposition-calculation-for-adffragmentjob-calculations branch September 17, 2024 14:22
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Add option to perform electrostatic decomposition calculation for ADFFragmentJob calculations
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