Hi, Emine 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.
Best regards, Fadjar F ? Graduate Student 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 Hi Fadjar, 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? Modules/wavee_base. cheers emine kucukbenli, postdoc @ theos, epfl, switzerland -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131001/fda2df42/attachment.html
