Section DONOR_STATES

• Specifications for the donor states from which core electrons are excited

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • ATOM_LIST
  • DEFINE_EXCITED
  • KIND_LIST
  • LOCALIZE
  • N_SEARCH
  • STATE_TYPES

• Keyword descriptions

  ATOM_LIST
  	ATOM_LIST {Integer} ... or a range {Integer}..{Integer}
  	Indices of the atoms to be excited. Keyword only taken into account if DEFINE_EXCITED = BY_INDEX
  	This keyword cannot be repeated and it expects a list of integers.
  	Alias names for this keyword: AT_LIST

  DEFINE_EXCITED
  	DEFINE_EXCITED {Keyword}
  	Whether the atoms to be excited should be defined by a list of atom indices or by a list of atom kinds.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: BY_INDEX
  	List of valid keywords: BY_INDEX Excited atoms are defined by a list of indices BY_KIND Excited atoms are defined by a list of atomic kinds

  KIND_LIST
  	KIND_LIST {Word} ... or a range {Word}..{Word}
  	Kind of atoms to be excited. All atoms of the specified kinds are considered. Keyword only taken into account if DEFINE_EXCITED = BY_KIND
  	This keyword cannot be repeated and it expects a list of words.

  LOCALIZE
  	LOCALIZE {Logical}
  	Whether the N_SEARCH potential donor states should be actively localized. Necessary in case of excited atoms equivalent under symmetry or GW2X correction.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: LOC, DO_LOC

  N_SEARCH
  	N_SEARCH {Integer}
  	Number of MOs (per spin) to search to find specified donor core orbitals, starting from the lowest in energy and upward. By default, all HOMOs are searched. If the LOCALIZE keyword is used, then all searched states are first localized.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  STATE_TYPES
  	STATE_TYPES {Keyword} ...
  	Types of orbitals that are excited, for each atom/kind, in order to do LR-TDDFT driven xas spectra calculation. This keyword MUST have the same number of entries as the relevant KIND_LIST or ATOM_LIST. The order of the specified state types must correspond to the order of the relevant kinds/indices. This keyword can be repeated, useful when multiple orbital types should be excited for specific kinds/atoms.
  	This keyword can be repeated and it expects a list of keywords.
  	Default value: NE
  	List of valid keywords: 1S 1s orbital 2P 2p orbitals 2S 2s orbital NE not excited
  	Alias names for this keyword: TYPES