xmd Code

55 lines (47 with data), 1.6 kB

2012-06-23
Add repot to particle structure to save reference total
potential energy; will be used by MC commands.

2012-10-16

MOCK UP OF XMD INPUT TO RUN MONTE-CARLOT
   select ....
   tag  Ni
   select ....
   tag  Al
   MC START
   repeat 100
      #  Saves current potential energy, positions
      MC SWAP COORD Ni Al
      #  Sets mcenergy, nmc, nrej, nacc
      MC TEST temp
   end
   #  Print mcenergy, nmc, nrej, nacc
   MC REPORT
   MC RESET

NOTE:  MC data not saved in state.
  MC COMMANDS
    - Current commands
        MC nstep temp - already present
    - New comands
        MC START   -  Calculate potential
        MC SWAP    -  Swap particles
        MC TEST    -  Test move
        MC REPORT  -  Report values

TO DO
(x)  Remove repot described above.
(x)  Add variables to particle
         mc_energy, mc_sum_energy, mc_acc, mc_rej, mc_steps, mc_is_started.
(x)  Add MC START command
         add resets variables
(x)  Add stubs for mc_swap,mc_eval,mc_write.
(_)  Add MC SWAP
         MC SWAP {TYPE, COORD}  tag1 tag2 [nswap]
         Swaps types or coords between particles in tag1 and tag2.
         Swap all particles in smallest set, or nswap, which ever is less.
(_)  Add MC EVAL
         MC EVAL temp
         Make monte carlo move according to temp.  IF accepted, mc_acc++
         If rejected, mc_rej++.  mc_steps++ for both.
         Set current mc_energy and mc_sum_energy
(_)  Add MC WRITE
         Write out values of mc_step, mc_acc, mc_rej, mc_energy, mc_avg_energy
(_)  All three of MC SWAP/TEST/REPORT throw an error if mc_is_started not set.