Transport parameters read from a CP2K input file. This definition matches the respective type definition in the transport_env_types module. More...

#include <libcp2k.h>

Data Fields
int	n_occ

int	n_atoms

double	energy_diff

double	evoltfactor

double	e_charge

double	boltzmann

double	h_bar

int	iscf

int	method

int	qt_formalism

int	injection_method

int	rlaxis_integration_method

int	linear_solver

int	matrixinv_method

int	transport_neutral

int	num_pole

int	ordering

int	row_ordering

int	verbosity

int	pexsi_np_symb_fact

int	n_kpoint

int	num_interval

int	num_contacts

int	stride_contacts

int	tasks_per_energy_point

int	tasks_per_pole

int	gpus_per_point

int	n_points_beyn

int	ncrc_beyn

int	tasks_per_integration_point

int	n_points_inv

int	cutout [2]

double	colzero_threshold

double	eps_limit

double	eps_limit_cc

double	eps_decay

double	eps_singularity_curvatures

double	eps_mu

double	eps_eigval_degen

double	eps_fermi

double	energy_interval

double	min_interval

double	temperature

double	dens_mixing

double	n_rand_beyn

double	n_rand_cc_beyn

double	svd_cutoff

int *	contacts_data

int *	nsgf

double *	zeff

bool	obc_equilibrium

bool	extra_scf

Detailed Description

Transport parameters read from a CP2K input file. This definition matches the respective type definition in the transport_env_types module.

Definition at line 208 of file libcp2k.h.

Field Documentation

◆ n_occ

int cp2k_transport_parameters::n_occ

Definition at line 209 of file libcp2k.h.

◆ n_atoms

int cp2k_transport_parameters::n_atoms

Definition at line 210 of file libcp2k.h.

◆ energy_diff

double cp2k_transport_parameters::energy_diff

Definition at line 211 of file libcp2k.h.

◆ evoltfactor

double cp2k_transport_parameters::evoltfactor

Definition at line 212 of file libcp2k.h.

◆ e_charge

double cp2k_transport_parameters::e_charge

Definition at line 213 of file libcp2k.h.

◆ boltzmann

double cp2k_transport_parameters::boltzmann

Definition at line 214 of file libcp2k.h.

◆ h_bar

double cp2k_transport_parameters::h_bar

Definition at line 215 of file libcp2k.h.

◆ iscf

int cp2k_transport_parameters::iscf

Definition at line 216 of file libcp2k.h.

◆ method

int cp2k_transport_parameters::method

Definition at line 217 of file libcp2k.h.

◆ qt_formalism

int cp2k_transport_parameters::qt_formalism

Definition at line 218 of file libcp2k.h.

◆ injection_method

int cp2k_transport_parameters::injection_method

Definition at line 219 of file libcp2k.h.

◆ rlaxis_integration_method

int cp2k_transport_parameters::rlaxis_integration_method

Definition at line 220 of file libcp2k.h.

◆ linear_solver

int cp2k_transport_parameters::linear_solver

Definition at line 221 of file libcp2k.h.

◆ matrixinv_method

int cp2k_transport_parameters::matrixinv_method

Definition at line 222 of file libcp2k.h.

◆ transport_neutral

int cp2k_transport_parameters::transport_neutral

Definition at line 223 of file libcp2k.h.

◆ num_pole

int cp2k_transport_parameters::num_pole

Definition at line 224 of file libcp2k.h.

◆ ordering

int cp2k_transport_parameters::ordering

Definition at line 225 of file libcp2k.h.

◆ row_ordering

int cp2k_transport_parameters::row_ordering

Definition at line 226 of file libcp2k.h.

◆ verbosity

int cp2k_transport_parameters::verbosity

Definition at line 227 of file libcp2k.h.

◆ pexsi_np_symb_fact

int cp2k_transport_parameters::pexsi_np_symb_fact

Definition at line 228 of file libcp2k.h.

◆ n_kpoint

int cp2k_transport_parameters::n_kpoint

Definition at line 229 of file libcp2k.h.

◆ num_interval

int cp2k_transport_parameters::num_interval

Definition at line 230 of file libcp2k.h.

◆ num_contacts

int cp2k_transport_parameters::num_contacts

Definition at line 231 of file libcp2k.h.

◆ stride_contacts

int cp2k_transport_parameters::stride_contacts

Definition at line 232 of file libcp2k.h.

◆ tasks_per_energy_point

int cp2k_transport_parameters::tasks_per_energy_point

Definition at line 233 of file libcp2k.h.

◆ tasks_per_pole

int cp2k_transport_parameters::tasks_per_pole

Definition at line 234 of file libcp2k.h.

◆ gpus_per_point

int cp2k_transport_parameters::gpus_per_point

Definition at line 235 of file libcp2k.h.

◆ n_points_beyn

int cp2k_transport_parameters::n_points_beyn

Definition at line 236 of file libcp2k.h.

◆ ncrc_beyn

int cp2k_transport_parameters::ncrc_beyn

Definition at line 237 of file libcp2k.h.

◆ tasks_per_integration_point

int cp2k_transport_parameters::tasks_per_integration_point

Definition at line 238 of file libcp2k.h.

◆ n_points_inv

int cp2k_transport_parameters::n_points_inv

Definition at line 239 of file libcp2k.h.

◆ cutout

int cp2k_transport_parameters::cutout[2]

Definition at line 240 of file libcp2k.h.

◆ colzero_threshold

double cp2k_transport_parameters::colzero_threshold

Definition at line 241 of file libcp2k.h.

◆ eps_limit

double cp2k_transport_parameters::eps_limit

Definition at line 242 of file libcp2k.h.

◆ eps_limit_cc

double cp2k_transport_parameters::eps_limit_cc

Definition at line 243 of file libcp2k.h.

◆ eps_decay

double cp2k_transport_parameters::eps_decay

Definition at line 244 of file libcp2k.h.

◆ eps_singularity_curvatures

double cp2k_transport_parameters::eps_singularity_curvatures

Definition at line 245 of file libcp2k.h.

◆ eps_mu

double cp2k_transport_parameters::eps_mu

Definition at line 246 of file libcp2k.h.

◆ eps_eigval_degen

double cp2k_transport_parameters::eps_eigval_degen

Definition at line 247 of file libcp2k.h.

◆ eps_fermi

double cp2k_transport_parameters::eps_fermi

Definition at line 248 of file libcp2k.h.

◆ energy_interval

double cp2k_transport_parameters::energy_interval

Definition at line 249 of file libcp2k.h.

◆ min_interval

double cp2k_transport_parameters::min_interval

Definition at line 250 of file libcp2k.h.

◆ temperature

double cp2k_transport_parameters::temperature

Definition at line 251 of file libcp2k.h.

◆ dens_mixing

double cp2k_transport_parameters::dens_mixing

Definition at line 252 of file libcp2k.h.

◆ n_rand_beyn

double cp2k_transport_parameters::n_rand_beyn

Definition at line 253 of file libcp2k.h.

◆ n_rand_cc_beyn

double cp2k_transport_parameters::n_rand_cc_beyn

Definition at line 254 of file libcp2k.h.

◆ svd_cutoff

double cp2k_transport_parameters::svd_cutoff

Definition at line 255 of file libcp2k.h.

◆ contacts_data

int* cp2k_transport_parameters::contacts_data

Definition at line 256 of file libcp2k.h.

◆ nsgf

int* cp2k_transport_parameters::nsgf

Definition at line 257 of file libcp2k.h.

◆ zeff

double* cp2k_transport_parameters::zeff

Definition at line 258 of file libcp2k.h.

◆ obc_equilibrium

bool cp2k_transport_parameters::obc_equilibrium

Definition at line 259 of file libcp2k.h.

◆ extra_scf

bool cp2k_transport_parameters::extra_scf

Definition at line 260 of file libcp2k.h.

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

start/libcp2k.h

Data Fields