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TRIQS / triqs_0.x

DEPRECATED -- This is the repository of the older versions of TRIQS
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permop.f #79

Closed saeidjalali closed 12 years ago

saeidjalali commented 12 years ago

Dear All, In page 23 of the Introduction to dmftproj, Tutorial Dmftpfoj.pdf, is stated that:

"Some changes must also be made in the package SRC_lapw2 of Wien2k, which must be then recompiled. The modified subroutines in the package are: • l2main.F • latgen.f • rotmat_dmft.f (new) • permop.f (new)" But, it is not clear what changes should be made. In addition, the latter permop.f is not in the SRC_lapw2 of the latest version of wien2k code, version 12.1. It is not also in the TRIQS code.

Ciao, Saeid Jalali

aichhorn commented 12 years ago

Hi, Thanks for pointing this out. This is a just leftover in the tutorial of dmftproj. Since version 11.1 of Wien2k, all routines are included in the Wien package, so there is no need to recompile anything yourself. There is only one little issue with the name of the binary, which is called 'python_with_DMFT' in the run_lapw script of Wien2k, which should actually be 'pytriqs' (see issue #77).

saeidjalali commented 12 years ago

Hello Markus, Thank you for your valuable comment.

How about permop.f ? May I deduce that one also does not need to be concerened with permop.f--it is not there in the SRC_lapw2 directory. Ciao, Saeid.

aichhorn commented 12 years ago

Hi Saeid, Exactly, the only thing you have to be concerned with is the run_lapw script, there is no need to recompile anything. And that only if you want to do full charge self consistent calculations. Markus

saeidjalali commented 12 years ago

Hi Markus, I would like to say thank you once more before closing the issue. Saeid.