ADIIS

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

Keywords

MAX_HISTORY
ODA
VERBOSE

Keyword descriptions

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]

ODA

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

Description: Enable safeguarded optimal damping of raw Roothaan steps used to initialize or globalize ADIIS. ODA supports STANDARD diagonalization, including k-point calculations. It is disabled with a warning when HF%ACE is active. Smearing remains unsupported for ADIIS and ODA. [Edit on GitHub]

VERBOSE

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

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