Some small compilation fixes for MSVC

Revision 1981 - Directory Listing - [select for diffs]
Modified Mon Apr 14 18:32:51 2014 UTC (11 years, 1 month ago) by gezelter
Diff to previous 1970

Added the ConstraintWriter

Adding a fluctuating charge forces block

Revision 1969 - Directory Listing - [select for diffs]
Modified Wed Feb 26 14:14:50 2014 UTC (11 years, 3 months ago) by gezelter
Diff to previous 1939

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

Some fixes for MSVC compilation

Revision 1938 - Directory Listing - [select for diffs]
Modified Thu Oct 31 15:32:17 2013 UTC (11 years, 6 months ago) by gezelter
Diff to previous 1929

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

Backing out fluc-rho and putting back the Electrostatic fluctuating
charge with coulomb integrals for atoms within a region.

Revision 1927 - Directory Listing - [select for diffs]
Modified Wed Aug 14 20:19:19 2013 UTC (11 years, 9 months ago) by gezelter
Diff to previous 1921

FlucRho/EAM initial commit

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

Revision 1920 - Directory Listing - [select for diffs]
Modified Wed Jul 31 19:30:46 2013 UTC (11 years, 10 months ago) by jmichalk
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 - Directory Listing - [select for diffs]
Modified Wed Jul 24 20:00:51 2013 UTC (11 years, 10 months ago) by jmichalk
Diff to previous 1908

Fixed some bugs in the flucQ constraints.

Added infrastructure for region-constrained fluctuating charges.

Revision 1879 - Directory Listing - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (11 years, 11 months ago) by gezelter
Diff to previous 1793

MERGE OpenMD development 1783:1878 into trunk

Cleaning up some warning messages on linux

Revision 1782 - Directory Listing - [select for diffs]
Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 9 months ago) by gezelter
Copied from: branches/development/src/flucq revision 1781
Diff to previous 1768

MERGE OpenMD development branch 1465:1781 into trunk

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

Revision 1767 - Directory Listing - [select for diffs]
Modified Fri Jul 6 22:01:58 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/flucq
Diff to previous 1766

Various fixes required to compile OpenMD with the MS Visual C++ compiler

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 1764 - Directory Listing - [select for diffs]
Modified Tue Jul 3 18:32:27 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/flucq
Diff to previous 1761

Refactored Snapshot and Stats to use the Accumulator classes.  Collected
a number of methods into Thermo that belonged there.

fixes for fluctuating charges

Revision 1760 - Directory Listing - [select for diffs]
Modified Thu Jun 21 19:26:46 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/flucq
Diff to previous 1756

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

bugfixes for self interactions (particularly in parallel)

Revision 1754 - Directory Listing - [select for diffs]
Modified Wed Jun 13 14:45:59 2012 UTC (12 years, 11 months ago) by jmichalk
Original Path: branches/development/src/flucq
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

fixing some bugs, adding Shake

Revision 1740 - Directory Listing - [select for diffs]
Modified Tue Jun 5 18:01:50 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/flucq
Diff to previous 1739

Adding the Flucq constraints and objective function for minimization

Moved the propagators for flucq

Revision 1735 - Directory Listing - [select for diffs]
Modified Tue Jun 5 17:50:53 2012 UTC (12 years, 11 months ago) by jmichalk
Original Path: branches/development/src/flucq
Diff to previous 1731

Moved FluctuatingChargeNVT to the flucq directory

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