Changeset bd0159 for src/Actions/MoleculeAction/ForceAnnealingAction.def

Timestamp:

Jul 5, 2017, 7:45:46 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_oldresults

Children:

8754b1

Parents:

84f449

git-author:

Frederik Heber <heber@…> (04/06/17 05:09:37)

git-committer:

Frederik Heber <frederik.heber@…> (07/05/17 19:45:46)

Message:

ForceAnnealing now uses step width according to Barzilai-Borwein method.

• this is not as good as what MPQC does but as long as Actions don't have an internal state, we cannot do anything better, e.g. a real line-search.
• removed paramater delta from optimize-structure.
• DOCU: Updated entry in user guide and noted Barzilai-Borwein method.
• TESTS: removed deltat from force annealing regression tests.

File:

• src/Actions/MoleculeAction/ForceAnnealingAction.def (modified) (1 diff)

src/Actions/MoleculeAction/ForceAnnealingAction.def

@@ -16 +16 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
-#define paramtypes (boost::filesystem::path)(double)(unsigned int)(bool)
-#define paramtokens ("forces-file")("deltat")("steps")("output-every-step")
-#define paramdescriptions ("file containing")("time step width")("fixed number of optimization steps to be performed")("whether WorldTime should be increased and output written after every step, useful if optimization might hang")
-#define paramdefaults (PARAM_DEFAULT(""))(PARAM_DEFAULT(0.1))(NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))
-#define paramreferences (forcesfile)(Deltat)(steps)(DoOutput)
+#define paramtypes (boost::filesystem::path)(unsigned int)(bool)
+#define paramtokens ("forces-file")("steps")("output-every-step")
+#define paramdescriptions ("file containing")("fixed number of optimization steps to be performed")("whether WorldTime should be increased and output written after every step, useful if optimization might hang")
+#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))
+#define paramreferences (forcesfile)(steps)(DoOutput)
 #define paramvalids \
 (DummyValidator< boost::filesystem::path >()) \
-(PositiveValidator< double >()) \
 (NotZeroValidator< unsigned int >()) \
 (DummyValidator<bool>())