Scattering correlation update 1

ISISNeutronMuon / MDANSE

MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments

https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx

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Scattering correlation update 1 #456

Closed ChiCheng45 closed 3 weeks ago

ChiCheng45 commented 4 weeks ago

Description of work Updated dynamic incoherent structure factor and Gaussian dynamic incoherent structure factor jobs to use the correlation method following #435.

cp2k water trajectory comparison.

DISF (sphericalqvectors) Before

After

GDISF (MSD is linear for long times so GDISF should go something like exp(-x)) Before

After

To test Run dynamic incoherent structure factor and Gaussian incoherent structure factor jobs and check they are working as expected.

gonzalezma commented 4 weeks ago

Could you check the DISF in several systems? My impression from your figures is that the DISFs before and after are not decaying with the same relaxation rate, which would imply that one of them is not correct.

ChiCheng45 commented 4 weeks ago

Could you check the DISF in several systems? My impression from your figures is that the DISFs before and after are not decaying with the same relaxation rate, which would imply that one of them is not correct.

I think they look similar. The x-axis range is different here are the same plots with the same range.

Before

After