Documentation for module negf_qs_env_types

Part of the NEGF environment that needs to be stored within qs_environment. It is used to update the Hartree potential and the Kohn-Sham matrix within qs_scf().

source: negf_qs_env_types.F
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public Types:

negf_qs_env_type
data to update the Hartree potential and the Kohn-Sham matrix within qs_scf().
negf_qs_env_contact_type
Part of the NEGF environment stored within the QuickStep environment.
negf_matrix_block_map_type
...

public Subroutines/Functions:

Allocate control options for Non-equilibrium Green's Function calculation.
Release memory allocated for NEGF control options.

public Types:

TYPE :: negf_matrix_block_map_type

...


INTEGER
:: iatom_col ...
INTEGER
:: iatom_row ...
INTEGER
:: image ...
INTEGER
:: block_index ...

TYPE :: negf_qs_env_contact_type

Part of the NEGF environment stored within the QuickStep environment.


REAL(dp),
DIMENSION(3) :: direction_vector ...
REAL(dp),
DIMENSION(3) :: origin_scattering ...
REAL(dp)
:: v_external ...
ALLOCATABLE, DIMENSION(:) :: ks_block_map ...
ALLOCATABLE, DIMENSION(:,:) :: ks_block_storage ...

TYPE :: negf_qs_env_type

data to update the Hartree potential and the Kohn-Sham matrix within qs_scf().


LOGICAL
:: apply_bias ...
LOGICAL
:: update_ks_matrix ...
ALLOCATABLE, DIMENSION(:) :: contacts ...
TYPE(pw_type),
POINTER :: v_hartree_ref ...

SUBROUTINEnegf_qs_env_create(negf_qs_env)

Allocate control options for Non-equilibrium Green's Function calculation.

Arguments:
POINTER
:: negf_qs_env an object to create

SUBROUTINEnegf_qs_env_release(negf_qs_env, pw_env)

Release memory allocated for NEGF control options.

Arguments:
POINTER
:: negf_qs_env an object to release
POINTER
:: pw_env plane-wave environment used to create the reference Hartree potential