Re: [Wien] a possible bug in hamilt.F (local-local part)

2013-05-03 Thread Peter Blaha
Hi, I'm not sure I understand your message correctly. You are saying in WIEN2k_06 there was this error and the first local orbital was not taken into account properly ??? What about WIEN2k_12 ?? Is the error still present or not ?? At least in _12 I do not have a do-loop 278 and lines

Re: [Wien] a possible bug in hamilt.F (local-local part)

2013-05-03 Thread Baltache
Envoyé de mon iPad Le 3 mai 2013 à 00:52, Peter Blaha pbl...@theochem.tuwien.ac.at a écrit : Hi, I'm not sure I understand your message correctly. You are saying in WIEN2k_06 there was this error and the first local orbital was not taken into account properly ??? What about

Re: [Wien] a possible bug in hamilt.F (local-local part)

2013-05-03 Thread f . tran
: [Wien] a possible bug in hamilt.F (local-local part) Hi, I'm not sure I understand your message correctly. You are saying in WIEN2k_06 there was this error and the first local orbital was not taken into account properly ??? What about WIEN2k_12 ?? Is the error still present or not ?? At least

Re: [Wien] a possible bug in hamilt.F (local-local part)

2013-05-03 Thread Baltache
Envoyé de mon iPad Le 3 mai 2013 à 00:52, Peter Blaha pbl...@theochem.tuwien.ac.at a écrit : Hi, I'm not sure I understand your message correctly. You are saying in WIEN2k_06 there was this error and the first local orbital was not taken into account properly ??? What about

[Wien] a possible bug in hamilt.F (local-local part)

2013-05-01 Thread Guo-ping Zhang
Dear Peter and Wien users, I noticed a potential bug in hamilt.F. The matrix misses one row. In _06 version, (same with _12 version (Line 901-904) DO 278 J = NV + NNLO - (MO1+L) - (2*L+1)*(JEQO-1) - (jlo-jlop)*(2*l+1)*mult(jneq), NV + NNLO