[Pw_forum] How to orthonormalize evc
break_the_calculus at yahoo.com
Tue Oct 1 09:36:17 CEST 2013
Thank you for pointing this out for me. It seems that this subroutine is used in
CPV program, that's why I did not notice. I will take my time to read and
understand the code.
Department of Precision Science and Applied Physics
Graduate School of Engineering
Osaka University, Suita, Osaka 565-0871, Japan
From: Emine Kucukbenli <kucukben at sissa.it>
To: Fadjar Fathurrahman <break_the_calculus at yahoo.com>; PWSCF Forum <pw_forum at pwscf.org>
Sent: Monday, September 30, 2013 8:09 PM
Subject: Re: [Pw_forum] How to orthonormalize evc
I think you can re-use the gram-schmidt routines in QE to
re-orthogonalize the modified wavefunctions.
Take a look at gram_kp_base and gram_gamma_base routines in
emine kucukbenli, postdoc @ theos, epfl, switzerland
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