SCF

Additional parameters for an NEGF SCF run. [Edit on GitHub]

Keywords

• RESTART_SCF

• UPDATE_HS

Keyword descriptions

RESTART_SCF

Type: logical
Default: T
Lone keyword: T

Description: Restart SCF from files saved as defined in NEGF%PRINT%RESTART [Edit on GitHub]

UPDATE_HS

Type: logical
Default: T
Lone keyword: T

Description: Change the atomic Hamiltonian during NEGF self-consistent cycle. If .FALSE., only the density matrix is updated. [Edit on GitHub]