Adding experimental branch for calculation of the heatflux based on old version of OpenMD. This will need to be ported to the development branch later.
simple fix for calls to getCharge for non-charge atoms (triggered by shifted pot / shifted force computations of self-self interactions with out point charges on topologically connected molecules).
removing cruft (atom numbers, do_pot, do_stress) from many modules and force managers
Adding property set to svn entries
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
removing MPI responsibilities from the lowest level force routines. This is in preparation for migrating these routines (LJ, electrostatic, eam, suttonchen, gay-berne, sticky) to C++
Fixed odd bug in electrostatic for self-term forces with neutral molecules
fixed a bug in self interactions
Added support for scaled 1-2, 1-3 and 1-4 interactions.
Fixed conversion bug in self_self, when adding self energy to mypot, energy needs to be converted by pre11.
returned to half self-term values
fixed the half self term for wolf electrostatics and OOPSE now chooses a cutoff radius dependent alpha for damped electrostatics
fixed an ordering issue in quadrupole-charge interactions
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
reformulated some of the electrostatics
damping now works for charge-quadrupole and dipole-dipole
Getting fortran side prepped for single precision...
electrostatic refinement
Electrosplines added...
Complete rewrite of spline code and everything that uses it.
Many performance improvements
added a cubic spline to switcheroo
unifying function name in electrostatics
Made some changes to electrostatics for shifted-potential and shifted-force with mono and multipoles
made some minor changes to allow compilation with the portland group compilers
Cutoff mixing fixes have been made.
included shifted potential self term
removed unnecessary commented code
cleaned up the charge-charge interactions a bit...
fixed a bug in the shifted_potential case
Working on shifted_force...
removed a poorly commented section
improvements in shifted-force
removed some test code
changing how we deal with summation and screening methods
removed some testing code...
still fixing up wolf...
reaction field looks to be working now - for charges and dipoles alike
added charge-dipole reaction field - don't know if it works...
streamlined reaction field for dipoles (now a good bit faster) and added reaction field for charges - still need to do charge-dipole RF
Still had some globals toUpper problems - these changes should fix those...
merged reaction field with electrostatics.F90
Breaky Breaky: Add Support for seperating potential contributions.
maybe some work on wolf
working on wolf
Added define for ifc 7 so derfc is external. Other compilers should treat erfc as intrinsic.
Changed erfc to derfc and declared it to be external to fix issure with ifc7. Hopefully this will not cause a problem with other compilers where derfc is an intrinsic function.
slowdown fixed - now roughly the same speed as the old version when using dipoles energies are now exactly the same between the old version of OOPSE and this version
Fixed bugs in reaction field, now it appears as though it really is working...
reaction field seems to work now, still need to do some testing...
fixing some summation method issues
some fixes but even more breaking (cutting out the old way to do reaction field)
Working on adding WOLF
added in the undamped wolf, in the process of doing the damped wolf
made some changes for implementing the wolf potential
Removed balance from the Darkside (files)
Modifications to temper the dipolar strength in the first solvation shell for tap
Modifications to tap. Also correcting changes to the previous merge that were not caught
xemacs has been drafted to perform our indentation services
Added destroy methods for Fortran modules.
fixing of the quadrupoles. look! it's divide by 3 like stone says!
quadrupole interactions should be working with a remaining question of interaction magnitude
Altered signs to fix charge-dipole interactions
Make sure electrostatic_module provides data for reaction_field
constant back to correct value
fixed three typos
first run at charge-quadrupole interactions
settled on a unit for quadrupoles
added fortran-side support for split dipoles
new electrostatic module
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