[RMCProfile-users] [EXTERNAL] Using gpar_to_tot_gen

[Zhang, Yuanpeng]

Hi Sumit,

The coefficient corresponding to each pair is calculated as $2c_ic_jb_ib_j$ if $i\neq j$ and $c_ic_jb_ib_j$ if $i=j$.

Cheers,
yuanpeng

-----Original Message-----
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of Sumit Khadka via rmcprofile-users
Sent: Wednesday, May 27, 2020 12:48 AM
To: rmcprofile-users at rmcprofile.org
Cc: Sumit Khadka <sumitkhadka08 at gmail.com>
Subject: [EXTERNAL] [RMCProfile-users] Using gpar_to_tot_gen

Hello,

I apologize if this question has been asked already.

I am trying to calculate theoretical PDF by using gpar_to_tot_gen program.
I already have my partial PDF files as well.The use of this program requires knowledge of the scattering coefficients corresponding to each pair of atoms , eg for SF6, one coefficient each corresponding to S-S, S-F, and F-F pairs.

Does the scattering coefficient for the bond mean the Faber-Ziman weighting coefficients calculated as (C_a * C_b * B_a * B_b)/ <B>^2 where C_i is the concentration of atom i, B_i is the scattering length of atom i and <B> represents the average scattering length of all the atoms involved?

Thanks,
Sumit Khadka
University of Houston, Houston, TX
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