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ywangd / mspms2

Automatically exported from code.google.com/p/mspms2
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Add Hybrid Monte Carlo Simulation #11

Open GoogleCodeExporter opened 9 years ago

GoogleCodeExporter commented 9 years ago 
Add the code to do Hybrid MC simulation.

Original issue reported on code.google.com by ywa...@gmail.com on 28 Nov 2007 at 8:19

GoogleCodeExporter commented 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

GoogleCodeExporter commented 9 years ago 
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

GoogleCodeExporter commented 9 years ago 
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

GoogleCodeExporter commented 9 years ago 
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

GoogleCodeExporter commented 9 years ago 
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