input parameters used in md More...

#include <md_parameter.h>

Collaboration diagram for MD_para:

Public Attributes
int	md_nstep = 10
	md nstep

bool	md_restart = false
	1: restart MD, 0: no restart MD

std::string	md_type = "nvt"
	fire, nve, nvt, npt, langevin, msst

std::string	md_thermostat = "nhc"

double	md_dt = 1.0
	Time increment (hbar/E_hartree)

double	md_tfirst = -1.0
	Temperature (in Hartree, 1 Hartree ~ 3E5 K)

double	md_tlast = -1.0
	Target temperature.

int	md_dumpfreq = 1
	The period to dump MD information.

int	md_restartfreq = 5
	The period to output MD restart information.

int	md_seed = -1
	random seed for MD

int	md_prec_level = 0
	precision level for vc-md

int	lj_rule = 2
	combination rules used to construct the parameter matrix for LJ potential

bool	lj_eshift = false
	whether to use energy shift for LJ potential

std::vector< double >	lj_rcut = {}
	cutoff radius of LJ potential (\AA)

std::vector< double >	lj_epsilon = {}
	the value of epsilon for LJ potential (eV)

std::vector< double >	lj_sigma = {}
	the value of sigma for LJ potential (\AA)

std::string	pot_file = "graph.pb"
	the filename of potential files for CMD such as DP

double	dp_rescaling = 1.0
	rescaling factor for DP model. Energy, force and stress will be multiplied by this factor.

std::vector< double >	dp_fparam = {}

std::vector< double >	dp_aparam = {}

int	msst_direction = 2
	shock direction: 0, 1, 2

double	msst_vel = 0.0
	shock msst_vel (\AA/fs)

double	msst_qmass = 1.0
	cell mass-like parameter (mass^2/length^4)

double	msst_vis = 0.0
	artificial msst_vis (mass/length/time)

double	msst_tscale = 0.01
	reduction in initial temperature (0~1)

std::string	md_pmode = "iso"
	NPT ensemble mode: iso, aniso, tri.

std::string	md_pcouple = "none"

double	md_tfreq = 0.0

double	md_pfirst = -1.0
	Initial pressure.

double	md_plast = -1.0
	Final pressure.

double	md_pfreq = 0.0

int	md_tchain = 1
	num of thermostats coupled with particles

int	md_pchain = 1
	num of thermostats coupled with barostat

double	md_damp = 1.0
	Langevin damping parameter (time units)

double	md_tolerance = 100.0
	tolerance for velocity rescaling (K)

int	md_nraise = 1
	parameters used when md_type=nvt

bool	dump_force = true

bool	dump_vel = true

bool	dump_virial = true

Detailed Description

input parameters used in md

Member Data Documentation

◆ dp_aparam

std::vector<double> MD_para::dp_aparam = {}

The atomic parameter for dp potential. The array can be of size : natoms x dim_aparam. Then all frames are assumed to be provided with the same aparam. dim_aparam. Then all frames and atoms are assumed to be provided with the same aparam.

◆ dp_fparam

std::vector<double> MD_para::dp_fparam = {}

The frame parameter for dp potential. The array can be of size : dim_fparam. Then all frames are assumed to be provided with the same fparam.

◆ dp_rescaling

double MD_para::dp_rescaling = 1.0

rescaling factor for DP model. Energy, force and stress will be multiplied by this factor.

◆ dump_force

bool MD_para::dump_force = true

output atomic forces into the file MD_dump or not. liuyu 2023-03-01

◆ dump_vel

bool MD_para::dump_vel = true

output atomic velocities into the file MD_dump or not. liuyu 2023-03-01

◆ dump_virial

bool MD_para::dump_virial = true

output lattice virial into the file MD_dump or not. liuyu 2023-03-01

◆ lj_epsilon

std::vector<double> MD_para::lj_epsilon = {}

the value of epsilon for LJ potential (eV)

◆ lj_eshift

bool MD_para::lj_eshift = false

whether to use energy shift for LJ potential

◆ lj_rcut

std::vector<double> MD_para::lj_rcut = {}

cutoff radius of LJ potential (\AA)

◆ lj_rule

int MD_para::lj_rule = 2

combination rules used to construct the parameter matrix for LJ potential

◆ lj_sigma

std::vector<double> MD_para::lj_sigma = {}

the value of sigma for LJ potential (\AA)

◆ md_damp

double MD_para::md_damp = 1.0

Langevin damping parameter (time units)

◆ md_dt

double MD_para::md_dt = 1.0

Time increment (hbar/E_hartree)

◆ md_dumpfreq

int MD_para::md_dumpfreq = 1

The period to dump MD information.

◆ md_nraise

int MD_para::md_nraise = 1

parameters used when md_type=nvt

◆ md_nstep

int MD_para::md_nstep = 10

md nstep

◆ md_pchain

int MD_para::md_pchain = 1

num of thermostats coupled with barostat

◆ md_pcouple

std::string MD_para::md_pcouple = "none"

whether couple different components: xyz, xy, yz, xz, none

◆ md_pfirst

double MD_para::md_pfirst = -1.0

Initial pressure.

◆ md_pfreq

double MD_para::md_pfreq = 0.0

Oscillation frequency, used to determine qmass of thermostats coupled with barostat

◆ md_plast

double MD_para::md_plast = -1.0

Final pressure.

◆ md_pmode

std::string MD_para::md_pmode = "iso"

NPT ensemble mode: iso, aniso, tri.

◆ md_prec_level

int MD_para::md_prec_level = 0

precision level for vc-md

◆ md_restart

bool MD_para::md_restart = false

1: restart MD, 0: no restart MD

◆ md_restartfreq

int MD_para::md_restartfreq = 5

The period to output MD restart information.

◆ md_seed

int MD_para::md_seed = -1

random seed for MD

◆ md_tchain

int MD_para::md_tchain = 1

num of thermostats coupled with particles

◆ md_tfirst

double MD_para::md_tfirst = -1.0

Temperature (in Hartree, 1 Hartree ~ 3E5 K)

◆ md_tfreq

double MD_para::md_tfreq = 0.0

Oscillation frequency, used to determine qmass of thermostats coupled with particles

◆ md_thermostat

std::string MD_para::md_thermostat = "nhc"

specify the thermostat: nhc, anderson, berendsen, rescaling, rescale_v

◆ md_tlast

double MD_para::md_tlast = -1.0

Target temperature.

◆ md_tolerance

double MD_para::md_tolerance = 100.0

tolerance for velocity rescaling (K)

◆ md_type

std::string MD_para::md_type = "nvt"

fire, nve, nvt, npt, langevin, msst

◆ msst_direction

int MD_para::msst_direction = 2

shock direction: 0, 1, 2

◆ msst_qmass

double MD_para::msst_qmass = 1.0

cell mass-like parameter (mass^2/length^4)

◆ msst_tscale

double MD_para::msst_tscale = 0.01

reduction in initial temperature (0~1)

◆ msst_vel

double MD_para::msst_vel = 0.0

shock msst_vel (\AA/fs)

◆ msst_vis

double MD_para::msst_vis = 0.0

artificial msst_vis (mass/length/time)

◆ pot_file

std::string MD_para::pot_file = "graph.pb"

the filename of potential files for CMD such as DP

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

/home/runner/work/abacus-develop/abacus-develop/source/source_io/module_parameter/md_parameter.h

Public Attributes