DONOR_STATES

Specifications for the donor states from which core electrons are excited [Edit on GitHub]

Keywords

Keyword descriptions

ATOM_LIST

Type: integer[ ]
Aliases: AT_LIST
Usage: ATOM_LIST {integer} {integer} .. {integer}

Description: Indices of the atoms to be excited. Keyword only taken into account if DEFINE_EXCITED = BY_INDEX

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DEFINE_EXCITED

Type: enum
Default: BY_INDEX
Usage: DEFINE_EXCITED {string}

Description: Whether the atoms to be excited should be defined by a list of atom indices or by a list of atom kinds.

Valid values:

  • BY_INDEX Excited atoms are defined by a list of indices

  • BY_KIND Excited atoms are defined by a list of atomic kinds

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KIND_LIST

Type: string[ ]
Usage: KIND_LIST {string} {string} .. {string}

Description: Kind of atoms to be excited. All atoms of the specified kinds are considered. Keyword only taken into account if DEFINE_EXCITED = BY_KIND

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LOCALIZE

Type: logical
Default: F
Aliases: LOC, DO_LOC
Lone keyword: T
Usage: LOCALIZE {logical}

Description: Whether the N_SEARCH potential donor states should be actively localized. Necessary in case of excited atoms equivalent under symmetry or GW2X correction.

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Type: integer
Default: -1
Usage: N_SEARCH {integer}

Description: 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.

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STATE_TYPES

Type: enum[ ]
Default: NE
Repeatable: yes
Aliases: TYPES
Usage: STATE_TYPES {string} {string} .. {string}

Description: 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.

Valid values:

  • 1S 1s orbital

  • 2S 2s orbital

  • 2P 2p orbitals

  • NE not excited

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