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Bug in the calculation of the correlation energy #46

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PabloAMC opened this issue Sep 11, 2023 · 1 comment · Fixed by #47

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PabloAMC commented Sep 11, 2023

There seems to be a small error affecting the correlation energy of polarized systems. This affects VWN, PW92 and LYP functionals. In the first 2, the function https://github.com/XanaduAI/DiffDFT/blob/7cb9ac966371970ae3a1c42dc66f4a030fbbf15b/grad_dft/functional.py#L934
is used, which could be the root of one problem, while we might have to check LYP independently.

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PabloAMC commented Sep 11, 2023

In particular, eq 2.76 is not implemented for $\tilde{e}_{c}$ (in the code e_tilde_PF), and is instead computed as

https://github.com/XanaduAI/DiffDFT/blob/7cb9ac966371970ae3a1c42dc66f4a030fbbf15b/grad_dft/functional.py#L959

which is wrong.

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that will close this issue

Fixing VWN and PW92 #47

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PabloAMC self-assigned this

PabloAMC closed this as completed in #47

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