Section 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.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XAS_TDP / OT_SOLVER

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • EPS_ITER
  • MAX_ITER
  • MINIMIZER

• Keyword descriptions

  SECTION_PARAMETERS
  	&OT_SOLVER {Logical}
  	Enables the usage of the OT iterator solver
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  EPS_ITER
  	EPS_ITER {Real}
  	Convergence threshold for the OT solver
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-004

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximum number of iterations allowed for the OT solver
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 50

  MINIMIZER
  	MINIMIZER {Keyword}
  	Minimizer to be used with the OT solver
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DIIS
  	List of valid keywords: CG Conjugated gradient: safer DIIS Direct inversion of the iterative subspace: faster