Documentation for module negf_qs_env_methods

Derived types for NEGF based quantum transport calculations

source: negf_qs_env_methods.F
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public Subroutines/Functions:

Modify the Hartree potential by applying an external potential.
Ensure that Kohn-Sham matrix blocks which corresponds to a bulk contact region are identical to the actual Kohn-Sham matrix blocks from bulk calculation.

SUBROUTINEnegf_modify_hartree_pot(v_hartree, negf_qs_env)

Modify the Hartree potential by applying an external potential.

Arguments:
TYPE(pw_p_type),
INTENT(inout)
:: v_hartree Hartree potential to update
POINTER
:: negf_qs_env NEGF_QS environment

SUBROUTINEnegf_update_ks_matrix(matrix_ks_kp, negf_qs_env)

Ensure that Kohn-Sham matrix blocks which corresponds to a bulk contact region are identical to the actual Kohn-Sham matrix blocks from bulk calculation.

Arguments:
POINTER
:: matrix_ks_kp(:,:) Kohn-Sham matrix to update
POINTER
:: negf_qs_env NEGF_QS environment