Revision 1766 - (view) (annotate) - [select for diffs]
Modified Thu Jul 5 17:08:25 2012 UTC (12 years, 9 months ago) by gezelter
File length: 8048 byte(s)
Diff to previous 1764

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.

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

Revision 1761 - (view) (annotate) - [select for diffs]
Modified Fri Jun 22 20:01:37 2012 UTC (12 years, 10 months ago) by gezelter
File length: 8061 byte(s)
Diff to previous 1760

fixes for fluctuating charges

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

Revision 1739 - (view) (annotate) - [select for diffs]
Modified Tue Jun 5 17:58:55 2012 UTC (12 years, 10 months ago) by gezelter
File length: 8489 byte(s)
Diff to previous 1735

Moved the propagators for flucq

Moved FluctuatingChargeNVT to the flucq directory

Revision 1731 - (view) (annotate) - [select for diffs]
Modified Thu May 31 12:25:30 2012 UTC (12 years, 11 months ago) by gezelter
File length: 8951 byte(s)
Copied from: branches/development/src/integrators/FluctuatingChargeNVT.cpp revision 1730
Diff to previous 1716

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

Adding the propagators for FlucQ