IsotropicNptThermostat Struct Reference

Thermostat for isotropic NPT dynamics. More...

#include <thermostat.hpp>

Inheritance diagram for IsotropicNptThermostat:

Collaboration diagram for IsotropicNptThermostat:

Public Member Functions
void	recalc_prefactors (double kT, double piston, double time_step)
	Recalculate prefactors.
Public Member Functions inherited from BaseThermostat
void	rng_initialize (uint32_t const seed)
	Initialize or re-initialize the RNG counter with a seed.
void	rng_increment ()
	Increment the RNG counter.
uint64_t	rng_counter () const
	Get current value of the RNG.
void	set_rng_counter (uint64_t value)
bool	is_seed_required () const
	Is the RNG seed required.
uint32_t	rng_seed () const

Static Public Member Functions
static double	sigma (double kT, double gamma, double time_step)
	Calculate the noise prefactor.

Public Attributes
Parameters
double	gamma0 = 0.
	Friction coefficient of the particles \( \gamma^0 \).
double	gammav = 0.
	Friction coefficient for the box \( \gamma^V \).
Prefactors
double	pref_rescale_0 = 0.
	Particle velocity rescaling at half the time step.
double	pref_noise_0 = 0.
	Particle velocity rescaling noise standard deviation.
double	pref_rescale_V = 0.
	Volume rescaling at half the time step.
double	pref_noise_V = 0.
	Volume rescaling noise standard deviation.

Detailed Description

Thermostat for isotropic NPT dynamics.

Definition at line 272 of file core/thermostat.hpp.

Member Function Documentation

recalc_prefactors()

void IsotropicNptThermostat::recalc_prefactors ( double  kT, double  piston, double  time_step  )

inline

Recalculate prefactors.

Needs to be called every time the parameters are changed.

Definition at line 280 of file core/thermostat.hpp.

References gamma0, gammav, pref_noise_0, pref_noise_V, pref_rescale_0, pref_rescale_V, and sigma().

sigma()

static double IsotropicNptThermostat::sigma ( double  kT, double  gamma, double  time_step  )

inlinestatic

Calculate the noise prefactor.

Evaluates the quantity \( \sqrt{2 k_B T \gamma dt / 2} / \sigma_\eta \) with \( \sigma_\eta \) the standard deviation of the random uniform process \( \eta(t) \).

Definition at line 293 of file core/thermostat.hpp.

Referenced by recalc_prefactors().

Member Data Documentation

gamma0

double IsotropicNptThermostat::gamma0 = 0.

Friction coefficient of the particles \( \gamma^0 \).

Definition at line 302 of file core/thermostat.hpp.

Referenced by ScriptInterface::Thermostat::IsotropicNpt::IsotropicNpt(), and recalc_prefactors().

gammav

double IsotropicNptThermostat::gammav = 0.

Friction coefficient for the box \( \gamma^V \).

Definition at line 304 of file core/thermostat.hpp.

Referenced by ScriptInterface::Thermostat::IsotropicNpt::IsotropicNpt(), and recalc_prefactors().

pref_noise_0

double IsotropicNptThermostat::pref_noise_0 = 0.

Particle velocity rescaling noise standard deviation.

Stores \( \sqrt{k_B T \gamma^{0} dt} / \sigma_\eta \).

Definition at line 315 of file core/thermostat.hpp.

Referenced by friction_therm0_nptiso(), and recalc_prefactors().

pref_noise_V

double IsotropicNptThermostat::pref_noise_V = 0.

Volume rescaling noise standard deviation.

Stores \( \sqrt{k_B T \gamma^{V} dt} / \sigma_\eta \).

Definition at line 323 of file core/thermostat.hpp.

Referenced by friction_thermV_nptiso(), and recalc_prefactors().

pref_rescale_0

double IsotropicNptThermostat::pref_rescale_0 = 0.

Particle velocity rescaling at half the time step.

Stores \( \gamma^{0}\cdot\frac{dt}{2} \).

Definition at line 311 of file core/thermostat.hpp.

Referenced by friction_therm0_nptiso(), and recalc_prefactors().

pref_rescale_V

double IsotropicNptThermostat::pref_rescale_V = 0.

Volume rescaling at half the time step.

Stores \( \frac{\gamma^{V}}{Q}\cdot\frac{dt}{2} \).

Definition at line 319 of file core/thermostat.hpp.

Referenced by friction_thermV_nptiso(), and recalc_prefactors().

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The documentation for this struct was generated from the following file:

• core/thermostat.hpp