System_para Struct Reference

#include <system_parameter.h>

Collaboration diagram for System_para:

Public Attributes
int	myrank = 0
int	nproc = 1
int	nthread_per_proc = 1
int	mypool = 0
int	npool = 1
int	nproc_in_pool = 1
std::time_t	start_time = 0
int	nlocal = 0
	total number of local basis.
bool	two_fermi = false
	true if "nupdown" is set
bool	use_uspp = false
	true if "uspp" is set
bool	dos_setemin = false
	true: "dos_emin_ev" is set
bool	dos_setemax = false
	true: "dos_emax_ev" is set
double	dq = 0.010
int	nqx = 10000
int	nqxq = 10000
int	ncx = 0
int	ncy = 0
int	ncz = 0
	three dimension of FFT charge/grid, same as "nx,ny,nz"
bool	out_md_control = false
	true if "out_level" is set
bool	gamma_only_pw = false
bool	gamma_only_local = false
std::string	global_in_card = "INPUT"
	input file
std::string	global_in_stru = "STRU"
	stru file
std::string	global_out_dir = ""
	global output directory
std::string	global_readin_dir = ""
	global readin directory
std::string	global_stru_dir = ""
	global structure directory
std::string	global_matrix_dir = ""
	global matrix directory
std::string	global_wfc_dir = ""
	global wavefunction directory
std::string	global_mlkedf_descriptor_dir = ""
	global ML KEDF descriptor directory
std::string	global_deepks_label_elec_dir = ""
	global directory for DeePKS labels during electronic steps
std::string	log_file = "log"
	log file name
bool	deepks_setorb = false
	true if "deepks" is set
int	npol = 1
	number of polarization
bool	domag = false
	1 : calculate the magnetism with x, y, z component
bool	domag_z = false
	1 : constrain the magnetism to z axis
bool	double_grid = false
	true if "ndx,ndy,ndz" is larger than "nx,ny,nz"
double	uramping = -10.0 / 13.6
	U-Ramping method (Ry)
std::vector< double >	hubbard_u = {}
	Hubbard Coulomb interaction parameter U (Ry)
int	kpar_lcao = 1
	global number of pools for LCAO diagonalization only
int	nbands_l = 0
	number of bands of each band parallel calculation, same to nbands when bndpar=1
bool	ks_run = false
	true if current process runs KS calculation
bool	all_ks_run = true
	true if only all processes run KS calculation
bool	has_double_data = true
	hamiltonian has double data
bool	has_float_data = false
	hamiltonian has float data
bool	search_pbc = true
	whether to search for periodic boundary conditions, force set to true

Member Data Documentation

all_ks_run

bool System_para::all_ks_run = true

true if only all processes run KS calculation

deepks_setorb

bool System_para::deepks_setorb = false

true if "deepks" is set

domag

bool System_para::domag = false

1 : calculate the magnetism with x, y, z component

domag_z

bool System_para::domag_z = false

1 : constrain the magnetism to z axis

dos_setemax

bool System_para::dos_setemax = false

true: "dos_emax_ev" is set

dos_setemin

bool System_para::dos_setemin = false

true: "dos_emin_ev" is set

double_grid

bool System_para::double_grid = false

true if "ndx,ndy,ndz" is larger than "nx,ny,nz"

dq

double System_para::dq = 0.010

gamma_only_local

bool System_para::gamma_only_local = false

true if "gamma_only" is true and "lcao" is true; for local orbitals.

gamma_only_pw

bool System_para::gamma_only_pw = false

true if "gamma_only" is true and "basis_type" is "pw" for plane wave basis.

global_deepks_label_elec_dir

std::string System_para::global_deepks_label_elec_dir = ""

global directory for DeePKS labels during electronic steps

global_in_card

std::string System_para::global_in_card = "INPUT"

input file

global_in_stru

std::string System_para::global_in_stru = "STRU"

stru file

global_matrix_dir

std::string System_para::global_matrix_dir = ""

global matrix directory

global_mlkedf_descriptor_dir

std::string System_para::global_mlkedf_descriptor_dir = ""

global ML KEDF descriptor directory

global_out_dir

std::string System_para::global_out_dir = ""

global output directory

global_readin_dir

std::string System_para::global_readin_dir = ""

global readin directory

global_stru_dir

std::string System_para::global_stru_dir = ""

global structure directory

global_wfc_dir

std::string System_para::global_wfc_dir = ""

global wavefunction directory

has_double_data

bool System_para::has_double_data = true

hamiltonian has double data

has_float_data

bool System_para::has_float_data = false

hamiltonian has float data

hubbard_u

std::vector<double> System_para::hubbard_u = {}

Hubbard Coulomb interaction parameter U (Ry)

kpar_lcao

int System_para::kpar_lcao = 1

global number of pools for LCAO diagonalization only

ks_run

bool System_para::ks_run = false

true if current process runs KS calculation

log_file

std::string System_para::log_file = "log"

log file name

mypool

int System_para::mypool = 0

myrank

int System_para::myrank = 0

nbands_l

int System_para::nbands_l = 0

number of bands of each band parallel calculation, same to nbands when bndpar=1

ncx

int System_para::ncx = 0

ncy

int System_para::ncy = 0

ncz

int System_para::ncz = 0

three dimension of FFT charge/grid, same as "nx,ny,nz"

nlocal

int System_para::nlocal = 0

total number of local basis.

npol

int System_para::npol = 1

number of polarization

npool

int System_para::npool = 1

nproc

int System_para::nproc = 1

nproc_in_pool

int System_para::nproc_in_pool = 1

nqx

int System_para::nqx = 10000

nqxq

int System_para::nqxq = 10000

nthread_per_proc

int System_para::nthread_per_proc = 1

out_md_control

bool System_para::out_md_control = false

true if "out_level" is set

search_pbc

bool System_para::search_pbc = true

whether to search for periodic boundary conditions, force set to true

start_time

std::time_t System_para::start_time = 0

two_fermi

bool System_para::two_fermi = false

true if "nupdown" is set

uramping

double System_para::uramping = -10.0 / 13.6

U-Ramping method (Ry)

use_uspp

bool System_para::use_uspp = false

true if "uspp" is set

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

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