[ViewVC] Log of: OpenMD/trunk/src/flucq/FluctuatingChargePropagator.cpp

Revision 1969 - (view) (annotate) - [select for diffs]
Modified Wed Feb 26 14:14:50 2014 UTC (11 years, 2 months ago) by gezelter
File length: 4780 byte(s)
Diff to previous 1921

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

Revision 1921 - (view) (annotate) - [select for diffs]
Modified Thu Aug 1 18:23:07 2013 UTC (11 years, 9 months ago) by gezelter
File length: 4677 byte(s)
Diff to previous 1920

Fixed a few DumpWriter / FlucQ bugs.  Still working on Ewald, updated 
Quadrupolar test structures.

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: 4732 byte(s)
Diff to previous 1913

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

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: 4740 byte(s)
Diff to previous 1908

Fixed some bugs in the flucQ constraints.

Revision 1908 - (view) (annotate) - [select for diffs]
Modified Fri Jul 19 21:25:45 2013 UTC (11 years, 9 months ago) by gezelter
File length: 4614 byte(s)
Diff to previous 1879

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: 4533 byte(s)
Diff to previous 1782

MERGE OpenMD development 1783:1878 into trunk

Revision 1782 - (view) (annotate) - [select for diffs]
Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
File length: 4366 byte(s)
Diff to previous 1768

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1768 - (view) (annotate) - [select for diffs]
Modified Sat Jul 7 03:59:27 2012 UTC (12 years, 9 months ago) by gezelter
Original Path: branches/development/src/flucq/FluctuatingChargePropagator.cpp
File length: 4366 byte(s)
Diff to previous 1766

Fixed a bug in the FluctuatingChargeLangevin propagator, updated some samples.

Revision 1766 - (view) (annotate) - [select for diffs]
Modified Thu Jul 5 17:08:25 2012 UTC (12 years, 9 months ago) by gezelter
Original Path: branches/development/src/flucq/FluctuatingChargePropagator.cpp
File length: 4369 byte(s)
Diff to previous 1761

Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.

Revision 1761 - (view) (annotate) - [select for diffs]
Modified Fri Jun 22 20:01:37 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/flucq/FluctuatingChargePropagator.cpp
File length: 4371 byte(s)
Diff to previous 1760

fixes for fluctuating charges

Revision 1760 - (view) (annotate) - [select for diffs]
Modified Thu Jun 21 19:26:46 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/flucq/FluctuatingChargePropagator.cpp
File length: 4750 byte(s)
Diff to previous 1756

Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData

Revision 1756 - (view) (annotate) - [select for diffs]
Modified Mon Jun 18 18:23:20 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/flucq/FluctuatingChargePropagator.cpp
File length: 5100 byte(s)
Diff to previous 1754

bugfixes for self interactions (particularly in parallel)

Revision 1754 - (view) (annotate) - [select for diffs]
Modified Wed Jun 13 14:45:59 2012 UTC (12 years, 10 months ago) by jmichalk
Original Path: branches/development/src/flucq/FluctuatingChargePropagator.cpp
File length: 4758 byte(s)
Diff to previous 1748

Removed a line in Integrator.cpp where the forceMan_ was being initialized too early. Additionally, added a dummy value for rCut_ in ForceManager.cpp::setupCutoffs. JRM

Revision 1748 - (view) (annotate) - [select for diffs]
Modified Wed Jun 6 19:54:09 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/flucq/FluctuatingChargePropagator.cpp
File length: 4256 byte(s)
Diff to previous 1739

fixing some bugs, adding Shake

Revision 1739 - (view) (annotate) - [select for diffs]
Modified Tue Jun 5 17:58:55 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/flucq/FluctuatingChargePropagator.cpp
File length: 4194 byte(s)
Diff to previous 1731

Moved the propagators for flucq

Revision 1731 - (view) (annotate) - [select for diffs]
Modified Thu May 31 12:25:30 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/flucq/FluctuatingChargePropagator.cpp
File length: 4054 byte(s)
Copied from: branches/development/src/integrators/FluctuatingChargePropagator.cpp revision 1730
Diff to previous 1718

Reorganized source directories, added RNEMD and flucQ blocks for
options parsing.

Revision 1718 - (view) (annotate) - [select for diffs]
Added Thu May 24 01:29:59 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/integrators/FluctuatingChargePropagator.cpp
File length: 4054 byte(s)

Adding fluctuating charges, still a work in progress

Convenience Links

Links to HEAD: (view) (annotate)

Compare Revisions

This form allows you to request diffs between any two revisions of this file. For each of the two "sides" of the diff, enter a numeric revision.

	Diffs between and
	Type of Diff should be a