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[BUG] Fix static structure factor from scattering function #711

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ChiCheng45 opened this issue Mar 9, 2025 · 1 comment
Open

[BUG] Fix static structure factor from scattering function #711

ChiCheng45 opened this issue Mar 9, 2025 · 1 comment
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@ChiCheng45
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ChiCheng45 commented Mar 9, 2025

Description of the error
The static structure factor from scattering function job doesn't appear to do anything useful. The job should take in the DCSF results and return the SSF. In #689 I calculated SSF from $F(q,t=0)$ to test the results using

$$S^{\text{A-L}}_{\alpha\beta}(Q) = \delta_{\alpha\beta} + \sqrt{c_{\alpha}c_{\beta}} (S^{\text{F-Z}}_{\alpha\beta}(Q) -1)$$

we just need to make the job apply the above equation to the DCSF results taking care to remove/apply the weights.

@ChiCheng45 ChiCheng45 added the bug Something isn't working label Mar 9, 2025
@gonzalezma
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I may be wrong, but if I remember correctly this analysis was not supposed to take the output of the DCSF, but the output of the PDF in order to apply the FT and return the SSF. The idea was that if someone has already computed the PDF, it should not be necessary to do the full computation again to get the SSF.

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