NEGF environment. More...

Data Fields
type(negf_env_contact_type), dimension(:), allocatable	contacts
	contact-specific NEGF environments

type(cp_fm_type), dimension(:), allocatable	h_s
	Kohn-Sham matrix of the scattering region.

type(cp_fm_type), dimension(:, :), allocatable	h_sc
	Kohn-Sham matrix of the scattering region – contact interface ([nspins, ncontacts])

type(cp_fm_type), pointer	s_s => null()
	overlap matrix of the scattering region

type(cp_fm_type), pointer	v_hartree_s => null()
	an external Hartree potential in atomic basis set representation

type(cp_fm_type), dimension(:), allocatable	s_sc
	overlap matrix of the scattering region – contact interface for every contact ([ncontacts])

type(mixing_storage_type), pointer	mixing_storage
	structure needed for density mixing

integer	mixing_method
	density mixing method

Detailed Description

NEGF environment.

Author: Sergey Chulkov

Definition at line 115 of file negf_env_types.F.

Field Documentation

◆ contacts

type(negf_env_contact_type), dimension(:), allocatable negf_env_types::negf_env_type::contacts

contact-specific NEGF environments

Definition at line 117 of file negf_env_types.F.

◆ h_s

type(cp_fm_type), dimension(:), allocatable negf_env_types::negf_env_type::h_s

Kohn-Sham matrix of the scattering region.

Definition at line 120 of file negf_env_types.F.

◆ h_sc

type(cp_fm_type), dimension(:, :), allocatable negf_env_types::negf_env_type::h_sc

Kohn-Sham matrix of the scattering region – contact interface ([nspins, ncontacts])

Definition at line 122 of file negf_env_types.F.

◆ s_s

type(cp_fm_type), pointer negf_env_types::negf_env_type::s_s => null()

overlap matrix of the scattering region

Definition at line 124 of file negf_env_types.F.

◆ v_hartree_s

type(cp_fm_type), pointer negf_env_types::negf_env_type::v_hartree_s => null()

an external Hartree potential in atomic basis set representation

Definition at line 126 of file negf_env_types.F.

◆ s_sc

type(cp_fm_type), dimension(:), allocatable negf_env_types::negf_env_type::s_sc

overlap matrix of the scattering region – contact interface for every contact ([ncontacts])

Definition at line 128 of file negf_env_types.F.

◆ mixing_storage

type(mixing_storage_type), pointer negf_env_types::negf_env_type::mixing_storage

structure needed for density mixing

Definition at line 130 of file negf_env_types.F.

◆ mixing_method

integer negf_env_types::negf_env_type::mixing_method

density mixing method

Definition at line 132 of file negf_env_types.F.

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

negf_env_types.F

Data Fields