ADIIS

Parameters for the ADIIS SCF update method. [Edit on GitHub]

Keywords

• ADAPTIVE_LEVEL_SHIFT

• MAX_HISTORY

• VERBOSE

Keyword descriptions

ADAPTIVE_LEVEL_SHIFT

Type: real
Default: 0.00000000E+000 [hartree]
Usage: ADAPTIVE_LEVEL_SHIFT 1.0

Description: Initial occupied-space level shift for experimental ADIIS candidate stabilization. Positive values enable adaptation using the energy and gradient of successive SCF states, without additional KS builds. Zero disables the shift. The shift fades out during CDIIS handover and is omitted in raw-map checks. Requires MAX_HISTORY >= 2 and cannot be combined with SCF%LEVEL_SHIFT. [Edit on GitHub]

MAX_HISTORY

Type: integer
Default: 16
Usage: MAX_HISTORY 7

Description: Maximum number of paired density/Fock states retained by ADIIS. Histories up to 12 use exact active-face enumeration; larger histories use deterministic pairwise simplex minimization. [Edit on GitHub]

VERBOSE

Type: logical
Default: F
Lone keyword: T
Usage: VERBOSE

Description: Print per-iteration ADIIS and candidate shift diagnostic metrics. [Edit on GitHub]