mc_misc.F File Reference

#include "../../base/base_uses.f90"

Go to the source code of this file.

Modules
module	mc_misc
	contains miscellaneous subroutines used in the Monte Carlo runs, mostly I/O stuff

Functions/Subroutines
subroutine, public	mc_misc::mc_averages_create (averages)
	initializes the structure that holds running averages of MC variables More...
subroutine, public	mc_misc::mc_averages_release (averages)
	deallocates the structure that holds running averages of MC variables More...
subroutine, public	mc_misc::final_mc_write (mc_par, all_moves, iw, energy_check, initial_energy, final_energy, averages)
	writes a bunch of simulation data to the specified unit More...
subroutine, public	mc_misc::mc_make_dat_file_new (coordinates, atom_names, nunits_tot, box_length, filename, nchains, mc_input_file)
	writes a new input file that CP2K can read in for when we want to change a force env (change molecule number)...this is much simpler than the version I had used to have, and also more flexible (in a way). It assumes that &CELL comes before &COORDS, and &COORDS comes before &TOPOLOGY, and &TOPOLOGY comes before &GLOBAL (which comes before MC). It also assumes that you use &MOL_SET in &TOPOLOGY. Still, many fewer assumptions than before. More...