OT_SOLVER

Specifications for the iterative OT solver. Note: only available within the Tamm-Dancoff approximation. Recommanded if excitations from multiple donor states take place. [Edit on GitHub]

Keywords

SECTION_PARAMETERS
EPS_ITER
MAX_ITER
MINIMIZER

Keyword descriptions

SECTION_PARAMETERS: logical = F 

Lone keyword: T

Usage: &OT_SOLVER {logical}

Enables the usage of the OT iterator solver [Edit on GitHub]

EPS_ITER: real = 1.00000000E-004 

Usage: EPS_ITER {double}

Convergence threshold for the OT solver [Edit on GitHub]

MAX_ITER: integer = 50 

Usage: MAX_ITER {integer}

Maximum number of iterations allowed for the OT solver [Edit on GitHub]

MINIMIZER: enum = DIIS 

Usage: MINIMIZER DIIS

Valid values:

CG Conjugated gradient: safer
DIIS Direct inversion of the iterative subspace: faster

Minimizer to be used with the OT solver [Edit on GitHub]