Input parameters related to a single contact. More...

Data Fields
integer, dimension(:), allocatable	atomlist_bulk
	atoms belonging to bulk and screening regions

integer, dimension(:), allocatable	atomlist_screening

type(negf_allocatable_ivector), dimension(:), allocatable	atomlist_cell
	atom belonging to the primary and secondary bulk unit cells

integer	force_env_index
	index of the sub_force_env which should be used for bulk calculation

logical	compute_fermi_level
	contact Fermi level needs to be computed prior NEGF run

logical	refine_fermi_level
	when computing contact Fermi level, use the energy given in 'fermi_level' (instead of HOMO) (instead of the HOMO energy) as a starting point

real(kind=dp)	fermi_level
	Fermi level.

real(kind=dp)	temperature
	temperature [in a.u.]

real(kind=dp)	v_external
	applied electric potential

Detailed Description

Input parameters related to a single contact.

Author: Sergey Chulkov

Definition at line 47 of file negf_control_types.F.

Field Documentation

◆ atomlist_bulk

integer, dimension(:), allocatable negf_control_types::negf_control_contact_type::atomlist_bulk

atoms belonging to bulk and screening regions

Definition at line 49 of file negf_control_types.F.

◆ atomlist_screening

integer, dimension(:), allocatable negf_control_types::negf_control_contact_type::atomlist_screening

Definition at line 49 of file negf_control_types.F.

◆ atomlist_cell

type(negf_allocatable_ivector), dimension(:), allocatable negf_control_types::negf_control_contact_type::atomlist_cell

atom belonging to the primary and secondary bulk unit cells

Definition at line 51 of file negf_control_types.F.

◆ force_env_index

integer negf_control_types::negf_control_contact_type::force_env_index

index of the sub_force_env which should be used for bulk calculation

Definition at line 54 of file negf_control_types.F.

◆ compute_fermi_level

logical negf_control_types::negf_control_contact_type::compute_fermi_level

contact Fermi level needs to be computed prior NEGF run

Definition at line 56 of file negf_control_types.F.

◆ refine_fermi_level

logical negf_control_types::negf_control_contact_type::refine_fermi_level

when computing contact Fermi level, use the energy given in 'fermi_level' (instead of HOMO) (instead of the HOMO energy) as a starting point

Definition at line 59 of file negf_control_types.F.

◆ fermi_level

real(kind=dp) negf_control_types::negf_control_contact_type::fermi_level

Fermi level.

Definition at line 61 of file negf_control_types.F.

◆ temperature

real(kind=dp) negf_control_types::negf_control_contact_type::temperature

temperature [in a.u.]

Definition at line 63 of file negf_control_types.F.

◆ v_external

real(kind=dp) negf_control_types::negf_control_contact_type::v_external

applied electric potential

Definition at line 65 of file negf_control_types.F.

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

negf_control_types.F

Data Fields