Documentation for module al_system_types

Type for the canonical sampling through velocity rescaling

source: al_system_types.F
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public Types:

al_system_type
...

public Subroutines/Functions:

SUBROUTINE
al_dealloc (al)
Deallocate type for AD_LANGEVIN thermostat
SUBROUTINE
al_init (al, simpar, section)
Initialize type for Adaptive Langevin (AD_LANGEVIN)
SUBROUTINE
al_thermo_create (al)
Initialize NVT type for AD_LANGEVIN thermostat

public Types:

TYPE :: al_system_type

...


INTEGER
:: region ...
INTEGER
:: glob_num_al ...
INTEGER
:: loc_num_al ...
REAL(dp)
:: tau_nh ...
REAL(dp)
:: tau_langevin ...
REAL(dp)
:: dt_fact ...
REAL(dp)
:: dt ...
POINTER :: nvt ...
POINTER :: map_info ...

SUBROUTINEal_dealloc(al)

Deallocate type for AD_LANGEVIN thermostat

Arguments:
POINTER
:: al ...

SUBROUTINEal_init(al, simpar, section)

Initialize type for Adaptive Langevin (AD_LANGEVIN)

Arguments:
POINTER
:: al ...
POINTER
:: simpar ...
POINTER
:: section ...

SUBROUTINEal_thermo_create(al)

Initialize NVT type for AD_LANGEVIN thermostat

Arguments:
POINTER
:: al ...

private Parameters/Types:

private Types:

TYPE :: al_thermo_type

...


INTEGER
:: degrees_of_freedom ...
REAL(dp)
:: nkt ...
REAL(dp)
:: chi ...
REAL(dp)
:: mass ...
REAL(dp)
:: region_kin_energy ...