[Pw_forum] wave function coefficients
hembreerofphysics at gmail.com
Thu Mar 27 03:13:37 CET 2014
There are a couple of ways you can do this. The first and probably the most
simple way is to hook directly into the pwscf libraries with some fortran
code. Look at PP/pw_export.f90 for inspiration in those regards.
Alternatively you can instead actually run pw_export.x which will give you
an xml file containing all of the coefficients and then write your own
separate program to handle that.
I find the second one easier because then I don't have to deal with openmpi
or figuring out the pwscf library structure and I can open multiple wave
function files at once, but both should be sufficient. It just depends on
Quantum Theory Project
University of Florida
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of ashkan shekaari
Sent: Wednesday, March 26, 2014 5:42 PM
Subject: [Pw_forum] wave function coefficients
to whom it may concern
i have to obtain the wave function coefficients.
what should i do ?
thanks so much for your attention.
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