Couple SIESTA with the CheSS library
Couple SIESTA with the CheSS library to calculate the density matrix with linear scaling.
Blueprint information
- Status:
- Complete
- Approver:
- Nick Papior
- Priority:
- High
- Drafter:
- Stephan Mohr
- Direction:
- Approved
- Assignee:
- Stephan Mohr
- Definition:
- Approved
- Series goal:
- None
- Implementation:
-
Implemented
- Milestone target:
- None
- Started by
- Stephan Mohr
- Completed by
- Nick Papior
Whiteboard
Hi Nick,
please find below my answers. I will let you know as soon as everything is done.
Hi Stephan,
1) Your branch is in the 7th format, (all other siesta are in 6), this may yield difficulties in the merge process, in fact it is very difficult for me to go about this problem... :( I could, but I would probably prefer not to ;)
Could you revert to 6th and publish this?
You mean the version of the bazaar branch? I will see whether I can do this...
2) Your chess module requires some other modules, your current build, does it require an externally compiled flibs?
Yes, however I can supply you with a bundle which includes CheSS and all the required libraries. The dependencies within this bundle are also automatically handled, so I hope that this should be a minor problem
3) Your pre-processor flag is currently -DCHESS, I/we would like it to conform with the other flags -DSIESTA__CHESS (note the two __) it has less chance of replacing unwanted variables etc. :)
That's fine, I can easily change this
