Documentation for module csvr_system_types

Type for the canonical sampling through velocity rescaling

source: csvr_system_types.F
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public Types:

csvr_system_type
...

public Subroutines/Functions:

SUBROUTINE
csvr_dealloc (csvr)
Deallocate type for CSVR thermostat
SUBROUTINE
csvr_init (csvr, simpar, section)
Initialize type for Canonical Sampling through Velocity Rescaling (CSVR)
Initialize NVT type for CSVR thermostat

public Types:

TYPE :: csvr_system_type

...


INTEGER
:: region ...
INTEGER
:: glob_num_csvr ...
INTEGER
:: loc_num_csvr ...
REAL(dp)
:: tau_csvr ...
REAL(dp)
:: dt_fact ...
POINTER :: nvt ...
POINTER :: map_info ...

SUBROUTINEcsvr_dealloc(csvr)

Deallocate type for CSVR thermostat

Arguments:
POINTER
:: csvr ...

SUBROUTINEcsvr_init(csvr, simpar, section)

Initialize type for Canonical Sampling through Velocity Rescaling (CSVR)

Arguments:
POINTER
:: csvr ...
POINTER
:: simpar ...
POINTER
:: section ...

SUBROUTINEcsvr_thermo_create(csvr)

Initialize NVT type for CSVR thermostat

Arguments:
POINTER
:: csvr ...

private Parameters/Types:

private Types:

TYPE :: csvr_thermo_type

...


INTEGER
:: degrees_of_freedom ...
REAL(dp)
:: nkt ...
REAL(dp)
:: thermostat_energy ...
REAL(dp)
:: region_kin_energy ...
POINTER :: gaussian_rng_stream ...