[Wien] Almost sure a bug exist in couplx.f of SRC_lapwdm for Wien2k_14.2

Yongxin Yao ykent at iastate.edu
Wed Jun 21 23:44:23 CEST 2017


Dear all:

     Greetings!
     I am almost sure that there is a bug in the definition of Lx, Ly in
file couplx.f of SRC_lapwdm for Wien2k_14.2. As I show in the attached
Fortran code, [Lx, Ly] = -Lz instead of Lz. The fix is to have
Ly=transpose(Ly). Please let me know if it is true or not. BTW, I do not
see any corresponding fix in the release note of 16.1, so I believe it
remains there.  Thanks.

     Regards, Yongxin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170621/b2c97771/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: L_check.f90
Type: application/octet-stream
Size: 1734 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170621/b2c97771/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: param.inp
Type: application/octet-stream
Size: 2 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170621/b2c97771/attachment-0001.obj>


More information about the Wien mailing list