For completeness, added proper comments. On Sun, Apr 10, 2011 at 4:13 PM, Laurence Marks <L-marks at northwestern.edu> wrote: > A very minor bug that you probably known: some of the routines in > S3DE/iotk/src have lines such as "# 1 "iotk_write_interf.spp" ". Most > sensible preprocessors will ignore these and just give warnings. > > A more serious bug. Your bfgs code does not have curvature failure > conditions trapped. Not to get too technical here (contact me offline > if needed), unless one is close to the minimum bfgs fails unless this > is done. The failure is well documented, less well known, as is the > change needed (at least the standard form). I am attaching a modified > version with the standard fix. It gives a slightly lower energy with > smaller forces in about the same number of iterations -- due to > numerical limitations I cannot compare exactly with your reference > directory. I am a newbie with this code so there could be other > repercussions of this change if it is used for something except > optimizing the atomic positions, so perhaps a few tests are > appropriate for harder problems. > > A quick question. In the ion optimization it looks like you are > starting from some iterpolation of the new density (i.e. "NEW-OLD > atomic charge density approx. for the potential"), what is it? > > Another quick one: line 1766 of install/configure.ac nulls out > scalapack_libs and the lines below look like they are special tests, > which seems to be inconsistent with line 150 and standard protocols of > letting the user define input variables. (OK, while scalapack is > probably only useful for large problems I might want to do some.) > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Research is to see what everybody else has seen, and to think what > nobody else has thought > Albert Szent-Gyorgi >
-- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -------------- next part -------------- A non-text attachment was scrubbed... Name: bfgs_module.f90 Type: application/octet-stream Size: 33513 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110410/05ccc34d/attachment-0001.obj
