Section STDA

• parameters needed and setup for sTDA calculations

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT / STDA

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • DO_EWALD
  • DO_EXCHANGE
  • EPS_TD_FILTER
  • FRACTION

• Keyword descriptions

  DO_EWALD
  	DO_EWALD {Logical}
  	Use Ewald type method for Coulomb interaction
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DO_EXCHANGE
  	DO_EXCHANGE {Logical}
  	Explicitly including or switching off sTDA exchange
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  EPS_TD_FILTER
  	EPS_TD_FILTER {Real}
  	Threshold for filtering the transition density matrix
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-010

  FRACTION
  	FRACTION {Real}
  	The fraction of TB Hartree-Fock exchange to use in the Kernel. 0.0 implies no HFX part is used in the kernel.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Alias names for this keyword: HFX_FRACTION