Commit Graph

8 Commits

Author SHA1 Message Date
sbraccia 9a057786ad Cleanup of unused variables. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3193 c92efa57-630b-4861-b058-cf58834340f0
2006-06-22 13:21:17 +00:00
sbraccia c6d1a11311 Added a specific card to set the collective variables used in meta-dynamics.
This allowes for the possibility of setting constraints that are not collective
variables. Example and documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3059 c92efa57-630b-4861-b058-cf58834340f0
2006-05-01 01:07:57 +00:00
sbraccia 48bf8b2f36 Fixed a bug in the restart file for meta-dynamics. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2910 c92efa57-630b-4861-b058-cf58834340f0
2006-03-13 16:57:58 +00:00
sbraccia 5056a0fd5a Fixed some bugs introduced in the metadynamics by the recent modifications.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2708 c92efa57-630b-4861-b058-cf58834340f0
2006-01-17 16:52:56 +00:00
sbraccia 96129c3fe7 Metadynamics cleanup. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2704 c92efa57-630b-4861-b058-cf58834340f0
2006-01-13 17:27:11 +00:00
sbraccia 2c472f1a67 Fixed some bugs in the restarting procedure of meta-dynamics. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2570 c92efa57-630b-4861-b058-cf58834340f0
2005-12-09 03:50:04 +00:00
sbraccia 61c7c9693e Fixed some bugs in the parallel I/O of meta-dynamics.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2566 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 17:16:54 +00:00
sbraccia bd5151b0a9 Extensive clean-up and reorganisation of meta-dynamics. The algorithm
implemented is the one described in PRL 92, 17061 (2004) and, at present, only
works at zero temperature.
The restart files are now written in xml format and are saved ina sub-directory
of the main "save" directory.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 04:22:30 +00:00