Initial guess flag problem can lead to kink in dpot

Pallavi-Banerjee21 / votca

Automatically exported from code.google.com/p/votca

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Initial guess flag problem can lead to kink in dpot #21

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago

The last flag in step_000/CG-CG.pot.new can be o (probably due to resampling of 
initial guess / initial user potential). This can lead to kinks in the dpot 
since last point is not updated.

Possible problems + fixes:
- Check whether csg_resamble writes flags correctly
- Improve the update script

Original issue reported on code.google.com by victor.r...@gmail.com on 25 Nov 2010 at 8:07

GoogleCodeExporter commented 9 years ago

Scripts are fixed in commit 0526b84dcaac and commit ff3f3788ea15.

Leave csg_resample fix to Victor

Original comment by junghans%votca.org@gtempaccount.com on 26 Nov 2010 at 11:44

Added labels: Priority-High
Removed labels: Priority-Critical

GoogleCodeExporter commented 9 years ago

This issue was closed by revision 60cc394a9d.

Original comment by ruehle%v...@gtempaccount.com on 26 Nov 2010 at 8:37

Changed state: Fixed

GoogleCodeExporter commented 9 years ago

Original comment by christop...@gmail.com on 21 Jan 2011 at 10:31

Added labels: Component-Csg-Scripts

GoogleCodeExporter commented 9 years ago

Original comment by christop...@gmail.com on 21 Feb 2011 at 8:26

Added labels: Milestone-Release1.1

GoogleCodeExporter commented 9 years ago

Original comment by jungh...@votca.org on 16 May 2011 at 12:49