#include "cp_common_uses.h"
Include dependency graph for mc_misc.f90:
Go to the source code of this file.
Namespaces | |
| namespace | mc_misc |
contains miscellaneous subroutines used in the Monte Carlo runs, mostly I/O stuff | |
Functions | |
| subroutine, public | mc_misc::mc_averages_create (averages) |
| initializes the structure that holds running averages of MC variables | |
| subroutine, public | mc_misc::mc_averages_release (averages) |
| deallocates the structure that holds running averages of MC variables | |
| 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 | |
| subroutine | mc_misc::final_move_write (move_data, string1, string2, iw, string3, format_string, lbias, displacement) |
| 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. | |
Variables | |
| CHARACTER(len=*), parameter, private | mc_misc::moduleN = 'mc_misc' |
