Documentation for module negf_control_types

Input control types for NEGF based quantum transport calculations

source: negf_control_types.F
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public Types:

negf_control_type
Input parameters related to the NEGF run.
negf_control_contact_type
Input parameters related to a single contact.

public Subroutines/Functions:

allocate control options for Non-equilibrium Green's Function calculation
release memory allocated for NEGF control options
Read NEGF input parameters.

public Types:

TYPE :: negf_control_contact_type

Input parameters related to a single contact.


INTEGER,
ALLOCATABLE, DIMENSION(:) :: atomlist_bulk ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: atomlist_screening ...
INTEGER
:: force_env_index ...
LOGICAL
:: compute_fermi_level ...
LOGICAL
:: refine_fermi_level ...
REAL(dp)
:: fermi_level ...
REAL(dp)
:: v_external ...

TYPE :: negf_control_type

Input parameters related to the NEGF run.


ALLOCATABLE, DIMENSION(:) :: contacts ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: atomlist_s ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: atomlist_s_screening ...
REAL(dp)
:: conv_density ...
REAL(dp)
:: conv_green ...
REAL(dp)
:: conv_scf ...
REAL(dp)
:: eps_geometry ...
REAL(dp)
:: temperature ...
REAL(dp)
:: v_bias ...
REAL(dp)
:: energy_lbound ...
REAL(dp)
:: eta ...
REAL(dp)
:: homo_lumo_gap ...
INTEGER
:: delta_npoles ...
INTEGER
:: gamma_kt ...
INTEGER
:: integr_method ...
INTEGER
:: integr_min_points ...
INTEGER
:: integr_max_points ...
INTEGER
:: max_scf ...
INTEGER
:: nprocs ...

SUBROUTINEnegf_control_create(negf_control)

allocate control options for Non-equilibrium Green's Function calculation

Arguments:
POINTER
:: negf_control an object to create

SUBROUTINEnegf_control_release(negf_control)

release memory allocated for NEGF control options

Arguments:
POINTER
:: negf_control an object to release

SUBROUTINEread_negf_control(negf_control, input, subsys)

Read NEGF input parameters.

Arguments:
POINTER
:: negf_control NEGF control parameters
POINTER
:: input root input section
POINTER
:: subsys subsystem environment