Nudged elastic band and similar methods

Registered by Jose M Soler on 2016-05-27

Implement the nudged elastic band, the string method, and the acceleration method for barrier finding
Do it in parallel, using the siesta-as-a-subroutine utilities (with both MPI and sockets versions)

Blueprint information

Status:
Not started
Approver:
None
Priority:
Undefined
Drafter:
Jose M Soler
Direction:
Needs approval
Assignee:
Jose M Soler
Definition:
New
Series goal:
Proposed for trunk
Implementation:
Not started
Milestone target:
None

Sprints

Whiteboard

I have recently implemented the NEB calculator (as done in VASP with the vtst tools) using the Lua hook. If this has any interest please let me know. (Nick Papior)

(?)

Work Items

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