#include <config/config.hpp>
#include "velocity_verlet_npt.hpp"
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "cell_system/CellStructure.hpp"
#include "communication.hpp"
#include "errorhandling.hpp"
#include "system/System.hpp"
#include "thermostats/npt_inline.hpp"
#include <utils/Vector.hpp>
#include <boost/mpi/collectives.hpp>
#include <cmath>
#include <functional>

Include dependency graph for velocity_verlet_npt_MTK.cpp:

Functions
static void	velocity_verlet_npt_propagate_p_eps (NptIsoParameters &nptiso, InstantaneousPressure &npt_inst_pressure, double time_step)
	Scale and communicate instantaneous NpT pressure and propagate the conjugate momentum for volume.

static void	velocity_verlet_npt_propagate_pos (ParticleRangeNPT const &particles, double time_step)

static void	velocity_verlet_npt_propagate_pos_MTK (NptIsoParameters &nptiso, ParticleRangeNPT const &particles)

static void	velocity_verlet_npt_propagate_AVOVA_MTK (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step, System::System &system)
	propagete positions and the volume and add thermal fluctuation.

static void	velocity_verlet_npt_propagate_vel_MTK (NptIsoParameters const &nptiso, InstantaneousPressure &npt_inst_pressure, ParticleRangeNPT const &particles)

void	velocity_verlet_npt_MTK_step_1 (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step, System::System &system)
	Special propagator for velocity Verlet NpT with the Andersen method.

void	velocity_verlet_npt_MTK_step_2 (ParticleRangeNPT const &particles, double time_step, System::System &system)
	Final integration step of the velocity Verlet NpT integrator with the MTK method.

Variables
static constexpr Utils::Vector3i	nptgeom_dir {{1, 2, 4}}

Function Documentation

◆ velocity_verlet_npt_MTK_step_1()

void velocity_verlet_npt_MTK_step_1	(	ParticleRangeNPT const &	particles,
		IsotropicNptThermostat const &	npt_iso,
		double	time_step,
		System::System &	system
	)

Special propagator for velocity Verlet NpT with the Andersen method.

Definition at line 221 of file velocity_verlet_npt_MTK.cpp.

References System::System::npt_inst_pressure, System::System::nptiso, velocity_verlet_npt_propagate_AVOVA_MTK(), velocity_verlet_npt_propagate_p_eps(), velocity_verlet_npt_propagate_vel(), and velocity_verlet_npt_propagate_vel_MTK().

Referenced by integrator_step_1().

◆ velocity_verlet_npt_MTK_step_2()

void velocity_verlet_npt_MTK_step_2	(	ParticleRangeNPT const &	particles,
		double	time_step,
		System::System &	system
	)

Final integration step of the velocity Verlet NpT integrator with the MTK method.

Definition at line 234 of file velocity_verlet_npt_MTK.cpp.

References System::System::npt_inst_pressure, System::System::nptiso, velocity_verlet_npt_propagate_p_eps(), velocity_verlet_npt_propagate_vel(), and velocity_verlet_npt_propagate_vel_MTK().

Referenced by integrator_step_2().

◆ velocity_verlet_npt_propagate_AVOVA_MTK()

static void velocity_verlet_npt_propagate_AVOVA_MTK	(	ParticleRangeNPT const &	particles,
		IsotropicNptThermostat const &	npt_iso,
		double	time_step,
		System::System &	system
	)

static

propagete positions and the volume and add thermal fluctuation.

A and V are the position and volume propagators for half-time step. O is the propagator corresponding to Ornstein-Uhlenbeck process representing the stochastic thermostat. The time evolution follows the sequence A-V-O-V-A in this function, with propagators applied right to left.

Definition at line 124 of file velocity_verlet_npt_MTK.cpp.

References System::System::box_geo, System::System::cell_structure, comm_cart, NptIsoParameters::nptgeom_dir, System::System::nptiso, System::System::on_boxl_change(), propagate_therm0_nptiso(), propagate_thermV_nptiso(), Cells::RESORT_LOCAL, this_node, velocity_verlet_npt_propagate_pos(), and velocity_verlet_npt_propagate_pos_MTK().

Referenced by velocity_verlet_npt_MTK_step_1().

◆ velocity_verlet_npt_propagate_p_eps()

static void velocity_verlet_npt_propagate_p_eps	(	NptIsoParameters &	nptiso,
		InstantaneousPressure &	npt_inst_pressure,
		double	time_step
	)

static

Scale and communicate instantaneous NpT pressure and propagate the conjugate momentum for volume.

\( p_{\epsilon}(t+dt) = p_{\epsilon}(t) + 3 V (P_{\text{inst}} - P_{\text{ext}}) dt / 2 \)

Definition at line 49 of file velocity_verlet_npt_MTK.cpp.

References comm_cart, NptIsoParameters::dimension, NptIsoParameters::geometry, NptIsoParameters::nptgeom_dir, NptIsoParameters::p_epsilon, NptIsoParameters::p_ext, InstantaneousPressure::p_inst, InstantaneousPressure::p_vel, InstantaneousPressure::p_vir, NptIsoParameters::particle_number, this_node, and NptIsoParameters::volume.

Referenced by velocity_verlet_npt_MTK_step_1(), and velocity_verlet_npt_MTK_step_2().

◆ velocity_verlet_npt_propagate_pos()

static void velocity_verlet_npt_propagate_pos	(	ParticleRangeNPT const &	particles,
		double	time_step
	)

static

Definition at line 85 of file velocity_verlet_npt_MTK.cpp.

Referenced by velocity_verlet_npt_propagate_AVOVA_MTK().

◆ velocity_verlet_npt_propagate_pos_MTK()

static void velocity_verlet_npt_propagate_pos_MTK	(	NptIsoParameters &	nptiso,
		ParticleRangeNPT const &	particles
	)

static

Definition at line 100 of file velocity_verlet_npt_MTK.cpp.

References NptIsoParameters::geometry, NptIsoParameters::half_dt_inv_piston, NptIsoParameters::nptgeom_dir, and NptIsoParameters::p_epsilon.

Referenced by velocity_verlet_npt_propagate_AVOVA_MTK().

◆ velocity_verlet_npt_propagate_vel_MTK()

static void velocity_verlet_npt_propagate_vel_MTK	(	NptIsoParameters const &	nptiso,
		InstantaneousPressure &	npt_inst_pressure,
		ParticleRangeNPT const &	particles
	)