Section CURVY_STEPS

• Specifies the parameters of the linear scaling SCF routines

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / LS_SCF / CURVY_STEPS

• This section cannot be repeated.

• This section cites the following reference: [Shao2003]

• Subsections

  • none

• Keywords

  • FILTER_FACTOR
  • FILTER_FACTOR_SCALE
  • LINE_SEARCH
  • MIN_FILTER
  • MIN_HESSIAN_SHIFT
  • N_BCH_HISTORY

• Keyword descriptions

  FILTER_FACTOR
  	FILTER_FACTOR {Real}
  	Allows to set a seperate EPS_FILTER in the newton iterations. The new EPS is EPS_FILTER*FILTER_FACTOR.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  FILTER_FACTOR_SCALE
  	FILTER_FACTOR_SCALE {Real}
  	Allows for dynamic EPS_FILTER. Updates the filter factor every SCF-Newton step by FILTER_FACTOR=FILTER_FACTOR*FILTER_FACTOR_SCALE
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  LINE_SEARCH
  	LINE_SEARCH {Keyword}
  	Line serch type used in the curvy_setp optimization.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: 3POINT
  	List of valid keywords: 3POINT Performs a three point line search 3POINT_2D Only for spin unrestricted calcualtions. Separate step sizes for alpha and beta spin using a fit to a 2D parabolic function

  MIN_FILTER
  	MIN_FILTER {Real}
  	Lowest EPS_FILTER in dynamic filtering. Given as multiple of EPS_FILTER: EPS_FILTER_MIN=EPS_FILTER*MIN_FILTER
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  MIN_HESSIAN_SHIFT
  	MIN_HESSIAN_SHIFT {Real}
  	Minimal eigenvalue shift for the Hessian in the Newton iteration. Useful for small band gap systems (0.5-1.0 recommended).
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  N_BCH_HISTORY
  	N_BCH_HISTORY {Integer}
  	Number of stored matrices in the Baker-Campbell-Hausdorff series. Reduces the BCH evaluation during line search but can be memory intense.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 7