Fixes to deal with deprecation of MPI C++ bindings.  We've reverted back to the
C calls.

Revision 1939 - (view) (annotate) - [select for diffs]
Modified Thu Oct 31 18:18:57 2013 UTC (11 years, 6 months ago) by gezelter
File length: 6617 byte(s)
Diff to previous 1938

Some fixes for MSVC compilation

Some MPI include re-ordering to work with the Intel MPI implementation.

Revision 1920 - (view) (annotate) - [select for diffs]
Modified Wed Jul 31 19:30:46 2013 UTC (11 years, 9 months ago) by jmichalk
File length: 6608 byte(s)
Diff to previous 1915

Had to move initialization of FluctuatingChargeConstraints into FluctuatingChargePropagator::initialize, I think I did this before, but must not have committed it and then an svn up killed it... The change was made because systems weren't undergoing charge constraints  JRM

Added Legendre Correlation function (as a function of Z), working on architecture for Ewald
Fixed some bugs in FlucQ

Revision 1913 - (view) (annotate) - [select for diffs]
Modified Wed Jul 24 20:00:51 2013 UTC (11 years, 9 months ago) by jmichalk
File length: 6572 byte(s)
Diff to previous 1908

Fixed some bugs in the flucQ constraints.

Added infrastructure for region-constrained fluctuating charges.

Revision 1879 - (view) (annotate) - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (11 years, 10 months ago) by gezelter
File length: 4318 byte(s)
Diff to previous 1782

MERGE OpenMD development 1783:1878 into trunk

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1740 - (view) (annotate) - [select for diffs]
Added Tue Jun 5 18:01:50 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/flucq/FluctuatingChargeConstraints.cpp
File length: 4255 byte(s)

Adding the Flucq constraints and objective function for minimization