Section ACTIVE_SPACE

• Define parameters and method to calculate an electronic active space

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / ACTIVE_SPACE

• This section cannot be repeated.

• Subsections

  • ERI
  • ERI_GPW
  • FCIDUMP
  • LOCALIZE
  • PRINT_ORBITAL_CUBES

• Keywords

  • SECTION_PARAMETERS
  • ACTIVE_ELECTRONS
  • ACTIVE_ORBITALS
  • ACTIVE_ORBITAL_INDICES
  • INACTIVE_ELECTRONS
  • INACTIVE_ORBITALS
  • ISOLATED_SYSTEM
  • MODEL
  • ORBITAL_SELECTION
  • P_ACTIVE_FILE_NAME
  • READ_P_ACTIVE
  • SUBSPACE_ATOM
  • SUBSPACE_SHELL

• Keyword descriptions

  SECTION_PARAMETERS
  	&ACTIVE_SPACE {Logical}
  	Controls the activation of the ACTIVE_SPACE section
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ACTIVE_ELECTRONS
  	ACTIVE_ELECTRONS {Integer}
  	The number of active electrons in the CAS space
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  ACTIVE_ORBITALS
  	ACTIVE_ORBITALS {Integer} ...
  	The number of active orbitals defining the CAS space.
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: -1 -1

  ACTIVE_ORBITAL_INDICES
  	ACTIVE_ORBITAL_INDICES {Integer} ...
  	The indices of the active orbitals. Requires ORBITAL_SELECTION MANUAL!
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: -1

  INACTIVE_ELECTRONS
  	INACTIVE_ELECTRONS {Integer} ...
  	The number of inactive electrons in the CAS space
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: -1 -1

  INACTIVE_ORBITALS
  	INACTIVE_ORBITALS {Integer} ...
  	The number of nactive orbitals.
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: -1 -1

  ISOLATED_SYSTEM
  	ISOLATED_SYSTEM {Logical}
  	System is treated without any periodic boundary conditions.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MODEL
  	MODEL {Keyword}
  	Model used to calculate active space interaction Hamiltonian.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: HARTREE-FOCK
  	List of valid keywords: DMFT DMFT model Hamiltonian HARTREE-FOCK Hartree-Fock model for interaction Hamiltonian RSDFT Range-separated DFT model for interaction Hamiltonian

  ORBITAL_SELECTION
  	ORBITAL_SELECTION {Keyword}
  	Method used to select active space orbitals.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: CANONICAL
  	List of valid keywords: CANONICAL Select orbitals using energy ordering of canoncial orbitals MANUAL Select orbitals manually via ACTIVE_ORBITAL_INDICES MAO Select orbitals from modified atomic orbitals WANNIER_PROJECTION Select orbitals from projected Wannier functions

  P_ACTIVE_FILE_NAME
  	P_ACTIVE_FILE_NAME {String}
  	Name of the active DM file, may include a path
  	This keyword cannot be repeated and it expects precisely one string.

  READ_P_ACTIVE
  	READ_P_ACTIVE {Logical}
  	Active density matrix must be read
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .FALSE.
  	Default value: .FALSE.

  SUBSPACE_ATOM
  	SUBSPACE_ATOM {Integer}
  	Number of atom that defines the subspace to be projected on.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  SUBSPACE_SHELL
  	SUBSPACE_SHELL {Word}
  	Shell definition for subsapce.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: X