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module | mc_control |
| contains some general routines for dealing with the restart files and creating force_env for MC use
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subroutine, public | mc_control::write_mc_restart (nnstep, mc_par, nchains, force_env) |
| writes the coordinates of the current step to a file that can be read in at the start of the next simulation More...
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subroutine, public | mc_control::read_mc_restart (mc_par, force_env, iw, mc_nunits_tot, rng_stream) |
| reads the input coordinates of the simulation from a file written above More...
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subroutine, public | mc_control::mc_create_force_env (force_env, input_declaration, para_env, input_file_name, globenv_new) |
| creates a force environment for any of the different kinds of MC simulations we can do (FIST, QS) More...
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subroutine, public | mc_control::mc_create_bias_force_env (bias_env, r, atom_symbols, nunits_tot, para_env, box_length, nchains, input_declaration, mc_input_file, ionode) |
| essentially copies the cell size and coordinates of one force env to another that we will use to bias some moves with More...
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