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(git:6a2e663)
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(git:6a2e663)
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contains some general routines for dealing with the restart files and creating force_env for MC use More...
Functions/Subroutines | |
| subroutine, public | 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... | |
| subroutine, public | 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... | |
| subroutine, public | 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... | |
| subroutine, public | 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... | |
contains some general routines for dealing with the restart files and creating force_env for MC use
| subroutine, public mc_control::write_mc_restart | ( | integer, intent(in) | nnstep, |
| type(mc_simpar_type), pointer | mc_par, | ||
| integer, dimension(:), intent(in) | nchains, | ||
| type(force_env_type), pointer | force_env | ||
| ) |
writes the coordinates of the current step to a file that can be read in at the start of the next simulation
| nnstep | how many steps the simulation has run |
Only use in serial.
| mc_par | the mc parameters for the force env |
| nchains | ... |
| force_env | the force environment to write the coords from |
Definition at line 78 of file mc_control.F.
| subroutine, public mc_control::read_mc_restart | ( | type(mc_simpar_type), pointer | mc_par, |
| type(force_env_type), pointer | force_env, | ||
| integer, intent(in) | iw, | ||
| integer, intent(inout) | mc_nunits_tot, | ||
| type(rng_stream_type), intent(inout) | rng_stream | ||
| ) |
reads the input coordinates of the simulation from a file written above
| mc_par | the mc parameters for the force env |
| force_env | the force environment to write the coords from |
| iw | the unit to write an error message to, in case current simulation parameters don't match what's in the restart file |
| mc_nunits_tot | ... |
| rng_stream | the stream we pull random numbers from Used in parallel. |
Definition at line 169 of file mc_control.F.
| subroutine, public mc_control::mc_create_force_env | ( | type(force_env_type), pointer | force_env, |
| type(section_type), pointer | input_declaration, | ||
| type(mp_para_env_type), pointer | para_env, | ||
| character(len=*), intent(in) | input_file_name, | ||
| type(global_environment_type), optional, pointer | globenv_new | ||
| ) |
creates a force environment for any of the different kinds of MC simulations we can do (FIST, QS)
| force_env | the force environment to create |
| input_declaration | ... |
| para_env | ... |
| input_file_name | ... |
| globenv_new | the global environment parameters |
Definition at line 346 of file mc_control.F.
| subroutine, public mc_control::mc_create_bias_force_env | ( | type(force_env_type), pointer | bias_env, |
| real(dp), dimension(:, :), intent(inout) | r, | ||
| character(default_string_length), dimension(:), intent(in) | atom_symbols, | ||
| integer, intent(in) | nunits_tot, | ||
| type(mp_para_env_type), pointer | para_env, | ||
| real(kind=dp), dimension(1:3), intent(in) | box_length, | ||
| integer, dimension(:), pointer | nchains, | ||
| type(section_type), pointer | input_declaration, | ||
| type(mc_input_file_type), pointer | mc_input_file, | ||
| logical, intent(in) | ionode | ||
| ) |
essentially copies the cell size and coordinates of one force env to another that we will use to bias some moves with
| bias_env | the force environment to create |
| r | ... |
| atom_symbols | ... |
| nunits_tot | ... |
| para_env | ... |
| box_length | ... |
| nchains | ... |
| input_declaration | ... |
| mc_input_file | ... |
| ionode | ... |
Definition at line 393 of file mc_control.F.
1.9.1