Documentation for module negf_env_types

Environment for NEGF based quantum transport calculations

source: negf_env_types.F
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public Types:

negf_env_contact_type
Contact-specific NEGF environment.
negf_env_type
NEGF environment.

public Subroutines/Functions:

Create a new NEGF environment and compute the relevant Kohn-Sham matrices.
Release a NEGF environment variable.

public Types:

TYPE :: negf_env_contact_type

Contact-specific NEGF environment.


REAL(dp),
DIMENSION(3) :: direction_vector ...
REAL(dp),
DIMENSION(3) :: origin ...
INTEGER
:: direction_axis ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: atomlist_cell0 ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: atomlist_cell1 ...
ALLOCATABLE, DIMENSION(:) :: atom_map_cell0 ...
ALLOCATABLE, DIMENSION(:) :: atom_map_cell1 ...
REAL(dp)
:: homo_energy ...
ALLOCATABLE, DIMENSION(:) :: h_00 ...
ALLOCATABLE, DIMENSION(:) :: h_01 ...
ALLOCATABLE, DIMENSION(:) :: rho_00 ...
ALLOCATABLE, DIMENSION(:) :: rho_01 ...
TYPE(cp_fm_type),
POINTER :: s_00 => NULL() ...
TYPE(cp_fm_type),
POINTER :: s_01 => NULL() ...

TYPE :: negf_env_type

NEGF environment.


ALLOCATABLE, DIMENSION(:) :: contacts ...
ALLOCATABLE, DIMENSION(:) :: h_s ...
ALLOCATABLE, DIMENSION(:,:) :: h_sc ...
TYPE(cp_fm_type),
POINTER :: s_s => NULL() ...
ALLOCATABLE, DIMENSION(:) :: s_sc ...
POINTER :: mixing_storage ...
INTEGER
:: mixing_method ...

SUBROUTINEnegf_env_create(negf_env, sub_env, negf_control, force_env, negf_mixing_section, log_unit)

Create a new NEGF environment and compute the relevant Kohn-Sham matrices.

Arguments:
INTENT(inout)
:: negf_env NEGF environment to create
INTENT(in)
:: sub_env NEGF parallel (sub)group environment
POINTER
:: negf_control NEGF control
POINTER
:: force_env the primary force environment
POINTER
:: negf_mixing_section pointer to a mixing section within the NEGF input section
INTEGER,
INTENT(in)
:: log_unit output unit number

SUBROUTINEnegf_env_release(negf_env)

Release a NEGF environment variable.

Arguments:
INTENT(inout)
:: negf_env NEGF environment to release