Contact-specific NEGF environment. More...

Data Fields
real(kind=dp), dimension(3)	direction_vector

real(kind=dp), dimension(3)	origin

real(kind=dp), dimension(3)	direction_vector_bias

real(kind=dp), dimension(3)	origin_bias

integer	direction_axis
	an axis towards the secondary contact unit cell which coincides with the transport direction 0 (undefined), 1 (+x), 2 (+y), 3 (+z), -1 (-x), -2 (-y), -3 (-z)

integer, dimension(:), allocatable	atomlist_cell0
	atoms belonging to a primary contact unit cell

integer, dimension(:), allocatable	atomlist_cell1
	atoms belonging to a secondary contact unit cell (will be removed one day ...)

type(negf_atom_map_type), dimension(:), allocatable	atom_map_cell0
	list of equivalent atoms in an appropriate contact force environment

type(negf_atom_map_type), dimension(:), allocatable	atom_map_cell1

real(kind=dp)	homo_energy
	energy of the HOMO

type(cp_fm_type), dimension(:), allocatable	h_00
	diagonal (h_00) and off-diagonal (h_01) blocks of the contact Kohn-Sham matrix ([number_of_spins]). The matrix h_01 is of the shape [nao_cell0 x nao_cell1]

type(cp_fm_type), dimension(:), allocatable	h_01

type(cp_fm_type), dimension(:), allocatable	rho_00
	diagonal and off-diagonal blocks of the density matrix

type(cp_fm_type), dimension(:), allocatable	rho_01

type(cp_fm_type), pointer	s_00 => null()
	diagonal and off-diagonal blocks of the overlap matrix

type(cp_fm_type), pointer	s_01 => null()

Detailed Description

Contact-specific NEGF environment.

Author: Sergey Chulkov

Definition at line 87 of file negf_env_types.F.

Field Documentation

◆ direction_vector

real(kind=dp), dimension(3) negf_env_types::negf_env_contact_type::direction_vector

Definition at line 88 of file negf_env_types.F.

◆ origin

real(kind=dp), dimension(3) negf_env_types::negf_env_contact_type::origin

Definition at line 88 of file negf_env_types.F.

◆ direction_vector_bias

real(kind=dp), dimension(3) negf_env_types::negf_env_contact_type::direction_vector_bias

Definition at line 89 of file negf_env_types.F.

◆ origin_bias

real(kind=dp), dimension(3) negf_env_types::negf_env_contact_type::origin_bias

Definition at line 89 of file negf_env_types.F.

◆ direction_axis

integer negf_env_types::negf_env_contact_type::direction_axis

an axis towards the secondary contact unit cell which coincides with the transport direction 0 (undefined), 1 (+x), 2 (+y), 3 (+z), -1 (-x), -2 (-y), -3 (-z)

Definition at line 92 of file negf_env_types.F.

◆ atomlist_cell0

integer, dimension(:), allocatable negf_env_types::negf_env_contact_type::atomlist_cell0

atoms belonging to a primary contact unit cell

Definition at line 94 of file negf_env_types.F.

◆ atomlist_cell1

integer, dimension(:), allocatable negf_env_types::negf_env_contact_type::atomlist_cell1

atoms belonging to a secondary contact unit cell (will be removed one day ...)

Definition at line 96 of file negf_env_types.F.

◆ atom_map_cell0

type(negf_atom_map_type), dimension(:), allocatable negf_env_types::negf_env_contact_type::atom_map_cell0

list of equivalent atoms in an appropriate contact force environment

Definition at line 98 of file negf_env_types.F.

◆ atom_map_cell1

type(negf_atom_map_type), dimension(:), allocatable negf_env_types::negf_env_contact_type::atom_map_cell1

Definition at line 98 of file negf_env_types.F.

◆ homo_energy

real(kind=dp) negf_env_types::negf_env_contact_type::homo_energy

energy of the HOMO

Definition at line 101 of file negf_env_types.F.

◆ h_00

type(cp_fm_type), dimension(:), allocatable negf_env_types::negf_env_contact_type::h_00

diagonal (h_00) and off-diagonal (h_01) blocks of the contact Kohn-Sham matrix ([number_of_spins]). The matrix h_01 is of the shape [nao_cell0 x nao_cell1]

Definition at line 104 of file negf_env_types.F.

◆ h_01

type(cp_fm_type), dimension(:), allocatable negf_env_types::negf_env_contact_type::h_01

Definition at line 104 of file negf_env_types.F.

◆ rho_00

type(cp_fm_type), dimension(:), allocatable negf_env_types::negf_env_contact_type::rho_00

diagonal and off-diagonal blocks of the density matrix

Definition at line 106 of file negf_env_types.F.

◆ rho_01

type(cp_fm_type), dimension(:), allocatable negf_env_types::negf_env_contact_type::rho_01