Documentation for module thermostat_mapping

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source: thermostat_mapping.F
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public Subroutines/Functions:

Main general setup for adiabatic thermostat regions (Nose only)
Initialize the map_info for barostat thermostat
Main general setup thermostat regions (thermostat independent)

SUBROUTINEadiabatic_mapping_region(map_info, deg_of_freedom, massive_atom_list, molecule_kind_set, local_molecules, molecule_set, para_env, natoms_local, simpar, number, region, gci, shell, map_loc_thermo_gen, sum_of_thermostats)

Main general setup for adiabatic thermostat regions (Nose only)

Arguments:
POINTER
:: map_info ...
INTEGER,
POINTER
:: deg_of_freedom(:) ...
INTEGER,
POINTER
:: massive_atom_list(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: local_molecules ...
POINTER
:: molecule_set(:) ...
POINTER
:: para_env ...
INTEGER,
INTENT(out)
:: natoms_local ...
POINTER
:: simpar ...
INTEGER,
INTENT(inout)
:: number ...
INTEGER,
INTENT(in)
:: region ...
POINTER
:: gci ...
LOGICAL,
INTENT(in)
:: shell ...
INTEGER,
POINTER
:: map_loc_thermo_gen(:) ...
INTEGER,
INTENT(inout)
:: sum_of_thermostats ...

SUBROUTINEinit_baro_map_info(map_info, ndeg, num_thermo)

Initialize the map_info for barostat thermostat

Arguments:
POINTER
:: map_info ...
INTEGER,
INTENT(in)
:: ndeg ...
INTEGER,
INTENT(in)
:: num_thermo ...

SUBROUTINEthermostat_mapping_region(map_info, deg_of_freedom, massive_atom_list, molecule_kind_set, local_molecules, molecule_set, para_env, natoms_local, simpar, number, region, gci, shell, map_loc_thermo_gen, sum_of_thermostats)

Main general setup thermostat regions (thermostat independent)

Arguments:
POINTER
:: map_info ...
INTEGER,
POINTER
:: deg_of_freedom(:) ...
INTEGER,
POINTER
:: massive_atom_list(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: local_molecules ...
POINTER
:: molecule_set(:) ...
POINTER
:: para_env ...
INTEGER,
INTENT(out)
:: natoms_local ...
POINTER
:: simpar ...
INTEGER,
INTENT(in)
:: number ...
INTEGER,
INTENT(in)
:: region ...
POINTER
:: gci ...
LOGICAL,
INTENT(in)
:: shell ...
INTEGER,
POINTER
:: map_loc_thermo_gen(:) ...
INTEGER,
INTENT(in)
:: sum_of_thermostats ...