Section PROJECTION_MO

• Projects the time dependent MO coefficients on reference ones. You can define several sections like this to project the TD-MOs on different reference MOs.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / REAL_TIME_PROPAGATION / PRINT / PROJECTION_MO

• This section can be repeated.

• Subsections

  • PRINT

• Keywords

  • REFERENCE_TYPE
  • REF_MO_FILE_NAME
  • REF_MO_INDEX
  • REF_MO_SPIN
  • SUM_ON_ALL_REF
  • SUM_ON_ALL_TD
  • TD_MO_INDEX
  • TD_MO_SPIN

• Keyword descriptions

  REFERENCE_TYPE
  	REFERENCE_TYPE {Keyword}
  	Type of the reference MO file provided in REF_MO_FILE_NAME.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SCF
  	List of valid keywords: SCF The reference MO is from an SCF calculation. XAS_TDP The reference MO is from an XAS_TDP analysis.

  REF_MO_FILE_NAME
  	REF_MO_FILE_NAME {String}
  	Name of the wavefunction file to read the reference MO form. For instance a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. If no file is specified, the default is to use DFT%WFN_RESTART_FILE_NAME.
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: DEFAULT

  REF_MO_INDEX
  	REF_MO_INDEX {Integer} ...
  	Indexes of the reference MO read from the .wfn reference file (see REF_MO_FILE_NAME). Use this keywork if REFERENCE_TYPE=SCF.Set to -1 to project on all the MO available. One file will be generated per index defined.
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: 1

  REF_MO_SPIN
  	REF_MO_SPIN {Integer}
  	Spin of the reference MOs to consider. 1 for ALPHA and 2 for BETA spin respectively. If the reference MO is spin independent this key is not used.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  SUM_ON_ALL_REF
  	SUM_ON_ALL_REF {Logical}
  	Set to .TRUE. in order to sum all the projection done over the required MO_REF_INDEX for each TD MOs. Only one file will be generated containing the results for every MO_TD_INDEX.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SUM_ON_ALL_TD
  	SUM_ON_ALL_TD {Logical}
  	Set to .TRUE. in order to sum the projection done over all on TD MOs on the required MO_REF_INDEX. One file per MO_REF_INDEX will be generated.Combining SUM_ON_ALL_TD and SUM_ON_ALL_REF lead to one file one projection: the population of all the defined TD_MO_INDEX over the reference MO_REF_INDEX per time step required.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TD_MO_INDEX
  	TD_MO_INDEX {Integer} ...
  	Indexes of the time dependent MOs to project on the reference MOs. Set to -1 to project on all the TD MOs.
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: 1

  TD_MO_SPIN
  	TD_MO_SPIN {Integer}
  	Spin of the TD MOs to consider. 1 for ALPHA spin, 2 for BETA spin. If the TD calculation is spin independent this key is not used.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1