Changeset db0833 for tests/Python/AllActions/options.dat

Timestamp:

May 8, 2017, 2:03:59 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_goodresults, ForceAnnealing_tocheck

Children:

485eea

Parents:

c8165c

git-author:

Frederik Heber <heber@…> (04/02/17 19:23:15)

git-committer:

Frederik Heber <frederik.heber@…> (05/08/17 14:03:59)

Message:

Added RandomPerturbationAction.

• this should be when doing structural optimization for getting given configurations out of ambivalent states, e.g. a water molecule whose three atoms define a straight line.
• note that we need to use a sensible random number distribution, the default is not doing what's expected. Added to docu.
• TESTS: Added regression test with undo/redo.
• DOCU: Added documentation to userguide.

File:

• tests/Python/AllActions/options.dat (modified) (1 diff)

tests/Python/AllActions/options.dat

@@ -163 +163 @@
 random-number-distribution-parameters   "max=20;"
 random-number-engine-parameters "seed=2;"
+random-perturbation     "0.1"
 remove-geometry "named_vector"
 repeat-box      "1 1 1"