thermostat_utils.F File Reference

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

Go to the source code of this file.

Modules
module	thermostat_utils
	Utilities for thermostats.

Functions/Subroutines
subroutine, public	thermostat_utils::compute_nfree (cell, simpar, molecule_kind_set, print_section, particles, gci)
	... More...
subroutine, public	thermostat_utils::compute_degrees_of_freedom (thermostats, cell, simpar, molecule_kind_set, local_molecules, molecules, particles, print_section, region_sections, gci, region, qmmm_env)
	... More...
subroutine, public	thermostat_utils::setup_adiabatic_thermostat_info (thermostat_info, molecule_kind_set, local_molecules, molecules, particles, region, ensemble, nfree, shell, region_sections, qmmm_env)
	... More...
subroutine, public	thermostat_utils::setup_thermostat_info (thermostat_info, molecule_kind_set, local_molecules, molecules, particles, region, ensemble, nfree, shell, region_sections, qmmm_env)
	... More...
subroutine, public	thermostat_utils::ke_region_baro (map_info, npt, group)
	... More...
subroutine, public	thermostat_utils::vel_rescale_baro (map_info, npt)
	... More...
subroutine, public	thermostat_utils::ke_region_particles (map_info, particle_set, molecule_kind_set, local_molecules, molecule_set, group, vel)
	... More...
subroutine, public	thermostat_utils::momentum_region_particles (map_info, particle_set, molecule_kind_set, local_molecules, molecule_set, group, vel)
	... More...
subroutine, public	thermostat_utils::vel_rescale_particles (map_info, molecule_kind_set, molecule_set, particle_set, local_molecules, shell_adiabatic, shell_particle_set, core_particle_set, vel, shell_vel, core_vel)
	... More...
subroutine, public	thermostat_utils::ke_region_shells (map_info, particle_set, atomic_kind_set, local_particles, group, core_particle_set, shell_particle_set, core_vel, shell_vel)
	... More...
subroutine, public	thermostat_utils::vel_rescale_shells (map_info, atomic_kind_set, particle_set, local_particles, shell_particle_set, core_particle_set, shell_vel, core_vel, vel)
	... More...
subroutine, public	thermostat_utils::get_nhc_energies (nhc, nhc_pot, nhc_kin, para_env, array_kin, array_pot)
	Calculates kinetic energy and potential energy of the nhc variables. More...
subroutine, public	thermostat_utils::get_kin_energies (map_info, loc_num, glob_num, thermo_energy, thermostat_kin, para_env, array_pot, array_kin)
	Calculates kinetic energy and potential energy of the csvr and gle thermostats. More...
subroutine, public	thermostat_utils::get_thermostat_energies (thermostat, thermostat_pot, thermostat_kin, para_env, array_pot, array_kin)
	Calculates energy associated with a thermostat. More...
subroutine, public	thermostat_utils::print_thermostats_status (thermostats, para_env, my_pos, my_act, itimes, time)
	Prints status of all thermostats during an MD run. More...
subroutine, public	thermostat_utils::communication_thermo_low2 (array, number1, number2, para_env)
	Handles the communication for thermostats (2D array) More...