Changeset 909610 for molecuilder/src/config.cpp

Timestamp:

Sep 11, 2008, 1:28:25 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

63b5c31

Parents:

c99adf

git-author:

Frederik Heber <heber@…> (09/05/08 16:56:31)

git-committer:

Frederik Heber <heber@…> (09/11/08 13:28:25)

Message:

Basic implementation of Constrained MD is done, missing testing.

File:

• molecuilder/src/config.cpp (modified) (1 diff)

molecuilder/src/config.cpp

@@ -1000 +1000 @@
     *output << "DoPerturbation\t" << config::DoPerturbation << "\t# Do perturbation calculate and determine susceptibility and shielding" << endl;
     *output << "DoFullCurrent\t" << config::DoFullCurrent << "\t# Do full perturbation" << endl;
+    *output << "DoConstrainedMD\t" << config::DoConstrainedMD << "\t# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD" << endl;
     *output << "CommonWannier\t" << config::CommonWannier << "\t# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center" << endl;
     *output << "SawtoothStart\t" << config::SawtoothStart << "\t# Absolute value for smooth transition at cell border " << endl;