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subroutine, public | md_environment_types::md_env_create (md_env, md_section, para_env, force_env) |
| Creates MD environment Purpose: Initialise the integrator environment. retain the para_env for this environment (should be used for parallel communications) More...
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subroutine, public | md_environment_types::md_env_release (md_env) |
| releases the given md env More...
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subroutine, public | md_environment_types::get_md_env (md_env, itimes, constant, used_time, cell, simpar, npt, force_env, para_env, reftraj, t, init, first_time, fe_env, thermostats, barostat, thermostat_coeff, thermostat_part, thermostat_shell, thermostat_baro, thermostat_fast, thermostat_slow, md_ener, averages, thermal_regions, ehrenfest_md) |
| get components of MD environment type More...
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subroutine, public | md_environment_types::set_md_env (md_env, itimes, constant, cell, simpar, fe_env, force_env, para_env, init, first_time, thermostats, barostat, reftraj, md_ener, averages, thermal_regions, ehrenfest_md) |
| Set the integrator environment to the correct program. More...
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pure logical function, public | md_environment_types::need_per_atom_wiener_process (md_env) |
| ... More...
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