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

Type: logical
Default: F
Lone keyword: T
Usage: &OT_SOLVER {logical}

Description: Enables the usage of the OT iterator solver

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EPS_ITER

Type: real
Default: 1.00000000E-004
Usage: EPS_ITER {double}

Description: Convergence threshold for the OT solver

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MAX_ITER

Type: integer
Default: 50
Usage: MAX_ITER {integer}

Description: Maximum number of iterations allowed for the OT solver

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MINIMIZER

Type: enum
Default: DIIS
Usage: MINIMIZER DIIS

Description: Minimizer to be used with the OT solver

Valid values:

• CG Conjugated gradient: safer

• DIIS Direct inversion of the iterative subspace: faster

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