npt_inline.hpp File Reference

#include "config/config.hpp"
#include "random.hpp"
#include "thermostat.hpp"
#include <utils/Vector.hpp>
#include <cstddef>

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Functions
Utils::Vector3d	propagate_therm0_nptiso (IsotropicNptThermostat const &npt_iso, Utils::Vector3d const &vel, double mass, int p_identity)
	Add velocity-dependent noise and friction for NpT-sims to the particle's velocity; \( p(t) = p(t) \exp(- \gamma_0 dt / m) + \sqrt{k_B T (1 - \exp(-2 \gamma_0 dt)}N(0,1) \).
double	propagate_thermV_nptiso (IsotropicNptThermostat const &npt_iso, double p_epsilon)
	Added noise and friction for NpT-sims to NptIsoParameters::p_epsilon; \( p_{\epsilon} = p_{epsilon}(t) \exp(- \gamma_V dt / W) + \sqrt{k_B T (1 - \exp(-2 \gamma_V dt / W)}N(0,1) \).

Function Documentation

propagate_therm0_nptiso()

Utils::Vector3d propagate_therm0_nptiso ( IsotropicNptThermostat const &  npt_iso, Utils::Vector3d const &  vel, double  mass, int  p_identity  )

inline

Add velocity-dependent noise and friction for NpT-sims to the particle's velocity; \( p(t) = p(t) \exp(- \gamma_0 dt / m) + \sqrt{k_B T (1 - \exp(-2 \gamma_0 dt)}N(0,1) \).

Parameters

npt_iso	Parameters
vel	particle velocity
mass	particle mass
p_identity	particle identity

Returns

velocity added noise

Definition at line 47 of file npt_inline.hpp.

References IsotropicNptThermostat::gamma0, IsotropicNptThermostat::pref_noise_0, IsotropicNptThermostat::pref_rescale_0, BaseThermostat::rng_counter(), BaseThermostat::rng_seed(), and stream.

Referenced by velocity_verlet_npt_propagate_AVOVA_And(), and velocity_verlet_npt_propagate_AVOVA_MTK().

propagate_thermV_nptiso()

double propagate_thermV_nptiso ( IsotropicNptThermostat const &  npt_iso, double  p_epsilon  )

inline

Added noise and friction for NpT-sims to NptIsoParameters::p_epsilon; \( p_{\epsilon} = p_{epsilon}(t) \exp(- \gamma_V dt / W) + \sqrt{k_B T (1 - \exp(-2 \gamma_V dt / W)}N(0,1) \).

Parameters

npt_iso	Parameters
p_epsilon	conjugate momentum of volume

Returns

conjugate momentum of volume added noise

Definition at line 67 of file npt_inline.hpp.

References IsotropicNptThermostat::gammav, IsotropicNptThermostat::pref_noise_V, IsotropicNptThermostat::pref_rescale_V, BaseThermostat::rng_counter(), and BaseThermostat::rng_seed().

Referenced by velocity_verlet_npt_propagate_AVOVA_And(), and velocity_verlet_npt_propagate_AVOVA_MTK().