Documentation for module extended_system_mapping

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source: extended_system_mapping.F
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public Subroutines/Functions:

Creates the thermostatting for the barostat
Creates the thermostatting maps
Creates the thermostatting maps
Creates the thermostatting maps
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SUBROUTINEnhc_to_barostat_mapping(simpar, nhc)

Creates the thermostatting for the barostat

Arguments:
POINTER
:: simpar ...
POINTER
:: nhc ...

SUBROUTINEnhc_to_particle_mapping(thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, nhc, para_env, gci)

Creates the thermostatting maps

Arguments:
POINTER
:: thermostat_info ...
POINTER
:: simpar ...
POINTER
:: local_molecules ...
POINTER
:: molecule_set(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: nhc ...
POINTER
:: para_env ...
POINTER
:: gci ...

SUBROUTINEnhc_to_particle_mapping_fast(thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, nhc, para_env, gci)

Creates the thermostatting maps

Arguments:
POINTER
:: thermostat_info ...
POINTER
:: simpar ...
POINTER
:: local_molecules ...
POINTER
:: molecule_set(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: nhc ...
POINTER
:: para_env ...
POINTER
:: gci ...

SUBROUTINEnhc_to_particle_mapping_slow(thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, nhc, para_env, gci)

Creates the thermostatting maps

Arguments:
POINTER
:: thermostat_info ...
POINTER
:: simpar ...
POINTER
:: local_molecules ...
POINTER
:: molecule_set(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: nhc ...
POINTER
:: para_env ...
POINTER
:: gci ...

SUBROUTINEnhc_to_shell_mapping(thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, nhc, para_env, gci)

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Arguments:
POINTER
:: thermostat_info ...
POINTER
:: simpar ...
POINTER
:: local_molecules ...
POINTER
:: molecule_set(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: nhc ...
POINTER
:: para_env ...
POINTER
:: gci ...