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[abinit-forum] Order of band indices in electron-phonon matrix elements

From: "Sergey Levchenko" <levuser@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] Order of band indices in electron-phonon matrix elements
Date: Tue, 27 May 2008 14:12:19 -0400
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Dear Experts,

I am calculating electron-phonon coupling matrix elements. I have a couple of questions about the formatted output of these elements by the mrggkk routine.

As I understand from the code, for every q, the loop is done over 2*nband*nband for every k-point, and the coefficient of 2 comes from the fact that the matrix elements are complex in general. As I go along the line of the 2*nband*nband printed elements,

1) are the real and imaginary parts of the matrix elements printed in pairs one after the other, or are all the nband*nband real parts printed first, and then all imaginary parts, or somehow else?

2) what band index is changed first (the inner loop): of the k+q wavefunctions or of the k wavefunctions (for matrix elements <k+q|V|k>)?

Thank you.

Best regards,

Sergey Levchenko,

University of Penn.

[abinit-forum] Order of band indices in electron-phonon matrix elements, Sergey Levchenko, 05/27/2008
- Re: [abinit-forum] Order of band indices in electron-phonon matrix elements, matthieu verstraete, 05/27/2008