Section UPDATE

• update a result MO with with a linear combination of of original MOs. This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / WFN_MIX / UPDATE

• This section can be repeated and can be optional.

• Subsections

  • none

• Keywords

  • ORIG_IS_VIRTUAL
  • ORIG_MARKED_STATE
  • ORIG_MO_INDEX
  • ORIG_SCALE
  • ORIG_SPIN_INDEX
  • RESULT_MARKED_STATE
  • RESULT_MO_INDEX
  • RESULT_SCALE
  • RESULT_SPIN_INDEX

• Keyword descriptions

  ORIG_IS_VIRTUAL
  	ORIG_IS_VIRTUAL
  	The original MO (x) is a LUMO.
  	This optional keyword cannot be repeated and it expects precisely one logical.

  ORIG_MARKED_STATE
  	ORIG_MARKED_STATE 1
  	Specifies the MO according to the marks set in MOLECULAR_STATES. The value corresponds to the repetition of MARK_STATES in MOLECULAR_STATES
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  ORIG_MO_INDEX
  	ORIG_MO_INDEX 1
  	Index of the original MO (x). Counting down in energy with HOMO=1 or up from LUMO=1, depending on ORIG_IS_VIRTUAL.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  ORIG_SCALE
  	ORIG_SCALE 0.0
  	Scaling factor of the result variable (b).
  	This optional keyword cannot be repeated and it expects precisely one real.

  ORIG_SPIN_INDEX
  	Spin of the MO (x) to be modified.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ALPHA
  	List of valid keywords: ALPHA Majority spin BETA Minority spin

  RESULT_MARKED_STATE
  	ORIG_MARKED_STATE 1
  	Specifies the MO according to the marks set in MOLECULAR_STATES. The value corresponds to the repetition of MARK_STATES in MOLECULAR_STATES
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  RESULT_MO_INDEX
  	RESULT_MO_INDEX 1
  	Index of the MO (y) to be modified. Counting down in energy with HOMO=1
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  RESULT_SCALE
  	RESULT_SCALE 0.0
  	Scaling factor of the result variable (a).
  	This optional keyword cannot be repeated and it expects precisely one real.

  RESULT_SPIN_INDEX
  	Spin of the MO (y) to be modified.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ALPHA
  	List of valid keywords: ALPHA Majority spin BETA Minority spin