Section EXCITED_STATES

• Sets the various options for Excited State Potential Energy Calculations

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / EXCITED_STATES

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • DEBUG_FORCES
  • OVERLAP_DELTAT
  • STATE
  • XC_KERNEL_METHOD

• Keyword descriptions

  SECTION_PARAMETERS
  	&EXCITED_STATES {Logical}
  	Controls the activation of the excited states
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DEBUG_FORCES
  	DEBUG_FORCES {Logical}
  	Activate printing of intermediate forces in excited state force calculations.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  OVERLAP_DELTAT
  	OVERLAP_DELTAT {Logical}
  	Keyword for the computation of the overlap matrix between two consecutive time steps.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  STATE
  	STATE {Integer}
  	Excited state to be used in calculation. Negative values indicate state following.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  XC_KERNEL_METHOD
  	XC_KERNEL_METHOD {Keyword}
  	Method to evaluate XC Kernel contributions to forces
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: BEST_AVAILABLE
  	List of valid keywords: ANALYTIC Without description, yet. BEST_AVAILABLE Without description, yet. NUMERIC Without description, yet.