Section ANALYSIS

• Controls electronic structure analysis based on ALMOs and XALMOs.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / ALMO_SCF / ANALYSIS

• This section cannot be repeated.

• This section cites the following references: [Khaliullin2007] [Khaliullin2008]

• Subsections

  • PRINT

• Keywords

  • SECTION_PARAMETERS
  • FROZEN_MO_ENERGY_TERM

• Keyword descriptions

  SECTION_PARAMETERS
  	&ANALYSIS {Logical}
  	Activation of ALMO-based electronic structure analysis.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  FROZEN_MO_ENERGY_TERM
  	FROZEN_MO_ENERGY_TERM {Keyword}
  	Perform calculations on single molecules to compute the frozen density term
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SKIP
  	List of valid keywords: SKIP Do not compute the frozen MO energy term. SUBLATTICE Use energies of single molecules in their positions in the crystal cell as the reference. This term does not have an interpretation if fragmetns are charged.