Input parameters related to the NEGF run. More...

Data Fields
type(negf_control_contact_type), dimension(:), allocatable	contacts
	input options for every contact

integer, dimension(:), allocatable	atomlist_s
	atoms belonging to the scattering region

integer, dimension(:), allocatable	atomlist_s_screening
	atoms belonging to the scattering region as well as atoms belonging to screening regions of all the contacts

logical	disable_cache
	do not keep contact self-energy matrices

real(kind=dp)	conv_density
	convergence criteria for adaptive integration methods

real(kind=dp)	conv_green
	convergence criteria for iterative Lopez-Sancho algorithm

real(kind=dp)	conv_scf
	convergence criteria for self-consistent iterations

real(kind=dp)	eps_geometry
	accuracy in mapping atoms between different force environments

real(kind=dp)	v_bias
	applied bias [in a.u.]

real(kind=dp)	energy_lbound
	integration lower bound [in a.u.]

real(kind=dp)	eta
	infinitesimal offset along the imaginary axis [in a.u.]

real(kind=dp)	homo_lumo_gap
	initial guess to determine the actual Fermi level of bulk contacts [in a.u.]

integer	delta_npoles
	number of residuals (poles of the Fermi function)

integer	gamma_kt
	offset along the x-axis away from the poles of the Fermi function [in units of kT]

integer	integr_method
	integration method

integer	integr_min_points
	minimal number of grid points along the closed contour

integer	integr_max_points
	maximal number of grid points along the closed contour

integer	max_scf
	maximal number of SCF iterations

integer	nprocs
	minimal number of MPI processes to be used to compute Green's function per energy point

real(kind=dp)	v_shift
	shift in Hartree potential [in a.u.]

real(kind=dp)	v_shift_offset
	initial offset to determine the correct shift in Hartree potential [in a.u.]

integer	v_shift_maxiters
	maximal number of iteration to determine the shift in Hartree potential

Detailed Description

Input parameters related to the NEGF run.

Author: Sergey Chulkov

Definition at line 72 of file negf_control_types.F.

Field Documentation

◆ contacts

type(negf_control_contact_type), dimension(:), allocatable negf_control_types::negf_control_type::contacts

input options for every contact

Definition at line 74 of file negf_control_types.F.

◆ atomlist_s

integer, dimension(:), allocatable negf_control_types::negf_control_type::atomlist_s

atoms belonging to the scattering region

Definition at line 77 of file negf_control_types.F.

◆ atomlist_s_screening

integer, dimension(:), allocatable negf_control_types::negf_control_type::atomlist_s_screening

atoms belonging to the scattering region as well as atoms belonging to screening regions of all the contacts

Definition at line 80 of file negf_control_types.F.

◆ disable_cache

logical negf_control_types::negf_control_type::disable_cache

do not keep contact self-energy matrices

Definition at line 82 of file negf_control_types.F.

◆ conv_density

real(kind=dp) negf_control_types::negf_control_type::conv_density

convergence criteria for adaptive integration methods

Definition at line 84 of file negf_control_types.F.

◆ conv_green

real(kind=dp) negf_control_types::negf_control_type::conv_green

convergence criteria for iterative Lopez-Sancho algorithm

Definition at line 86 of file negf_control_types.F.

◆ conv_scf

real(kind=dp) negf_control_types::negf_control_type::conv_scf

convergence criteria for self-consistent iterations

Definition at line 88 of file negf_control_types.F.

◆ eps_geometry

real(kind=dp) negf_control_types::negf_control_type::eps_geometry

accuracy in mapping atoms between different force environments

Definition at line 90 of file negf_control_types.F.

◆ v_bias

real(kind=dp) negf_control_types::negf_control_type::v_bias

applied bias [in a.u.]

Definition at line 92 of file negf_control_types.F.

◆ energy_lbound

real(kind=dp) negf_control_types::negf_control_type::energy_lbound

integration lower bound [in a.u.]

Definition at line 94 of file negf_control_types.F.

◆ eta

real(kind=dp) negf_control_types::negf_control_type::eta

infinitesimal offset along the imaginary axis [in a.u.]

Definition at line 96 of file negf_control_types.F.

◆ homo_lumo_gap

real(kind=dp) negf_control_types::negf_control_type::homo_lumo_gap

initial guess to determine the actual Fermi level of bulk contacts [in a.u.]

Definition at line 98 of file negf_control_types.F.

◆ delta_npoles

integer negf_control_types::negf_control_type::delta_npoles

number of residuals (poles of the Fermi function)

Definition at line 100 of file negf_control_types.F.

◆ gamma_kt

integer negf_control_types::negf_control_type::gamma_kt

offset along the x-axis away from the poles of the Fermi function [in units of kT]

Definition at line 102 of file negf_control_types.F.

◆ integr_method

integer negf_control_types::negf_control_type::integr_method

integration method

Definition at line 104 of file negf_control_types.F.

◆ integr_min_points

integer negf_control_types::negf_control_type::integr_min_points

minimal number of grid points along the closed contour

Definition at line 106 of file negf_control_types.F.

◆ integr_max_points

integer negf_control_types::negf_control_type::integr_max_points

maximal number of grid points along the closed contour

Definition at line 108 of file negf_control_types.F.

◆ max_scf

integer negf_control_types::negf_control_type::max_scf

maximal number of SCF iterations

Definition at line 110 of file negf_control_types.F.

◆ nprocs

integer negf_control_types::negf_control_type::nprocs

minimal number of MPI processes to be used to compute Green's function per energy point

Definition at line 112 of file negf_control_types.F.

◆ v_shift

real(kind=dp) negf_control_types::negf_control_type::v_shift

shift in Hartree potential [in a.u.]

Definition at line 114 of file negf_control_types.F.

◆ v_shift_offset

real(kind=dp) negf_control_types::negf_control_type::v_shift_offset

initial offset to determine the correct shift in Hartree potential [in a.u.]

Definition at line 116 of file negf_control_types.F.

◆ v_shift_maxiters

integer negf_control_types::negf_control_type::v_shift_maxiters

maximal number of iteration to determine the shift in Hartree potential

Definition at line 118 of file negf_control_types.F.

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

negf_control_types.F

Data Fields