Open GoogleCodeExporter opened 9 years ago
A hmc.c file has been added for HMC simulation.
The HMC simulation include
1. MD moves
2. Volume change moves
3. insertion/deletion
The MD move is almost done. Still need to implement volume change and
insertion/deletion methods.
Also need to add the code for reading input data for HMC simulation.
Original comment by ywa...@gmail.com
on 8 Dec 2007 at 8:02
The canonical moves (MD) have been added into the code and it seems to work
fine. The
input data section and corresponding data initialization are also added.
Improvement and optimization are still needed.
Volume change moves and insertion/deletion require a lot more work than adding
the
canonical moves. Need to figure out a better way to combine the total
energy/force
calculation for the system and pair calculations. This requires to open a new
bug
(big issue).
Original comment by ywa...@gmail.com
on 11 Dec 2007 at 9:24
For adding Volume change moves and insertion/deletion functions, we worked on
some
other things first. See Issue 21 and 24.
1. The data structures are better now.
2. The energy/force calculation functions were modified to be able to take care
of
pair interaction calculations.
Original comment by ywa...@gmail.com
on 14 Dec 2007 at 11:09
Changed the variables used to save old energies/positions to global.
Moved MD moves into a separate file, dispmd.c.
Save/restore states are done in separately in fnMDmove() and fnVolumeChange().
Original comment by ywa...@gmail.com
on 16 Dec 2007 at 6:18
fnVolumeChange is added in a separate file, volchg.c.
Should work, but it has not been tested yet.
Original comment by ywa...@gmail.com
on 16 Dec 2007 at 6:21
Original issue reported on code.google.com by
ywa...@gmail.com
on 28 Nov 2007 at 8:19