Section ENERGY_WINDOWS

• Controls the printing of the DOS from the density matrix. This allows the calculation of the DOS even in density matrix basedREAL_TIME_PROPAGATION and LS_SCF. However, it requires a cubically scaling diagonalization of the Hamiltonian. Hartree-Fock NYI, values will be wrong. Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian.Assumes absence of spin polarization (so far).

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

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • COMMON_ITERATION_LEVELS
  • EPS_FILTER
  • FILENAME
  • LOG_PRINT_KEY
  • N_WINDOWS
  • PRINT_CUBES
  • RANGE
  • RESTRICT_RANGE
  • STRIDE

• Keyword descriptions

  SECTION_PARAMETERS
  	&ENERGY_WINDOWS {Keyword}
  	Level starting at which this property is printed
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: HIGH
  	List of valid keywords: DEBUG Without description, yet. HIGH Without description, yet. LOW Without description, yet. MEDIUM Without description, yet. OFF Without description, yet. ON Without description, yet. SILENT Without description, yet.

  ADD_LAST
  	ADD_LAST {Keyword}
  	If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NUMERIC
  	List of valid keywords: NO Do not mark last iteration specifically NUMERIC Mark last iteration with its iteration number SYMBOLIC Mark last iteration with lowercase letter l

  COMMON_ITERATION_LEVELS
  	COMMON_ITERATION_LEVELS {Integer}
  	How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3

  EPS_FILTER
  	EPS_FILTER {Real}
  	Filtering threshold for sparse matrix operations.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-014

  FILENAME
  	FILENAME {String}
  	controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: energy-windows

  LOG_PRINT_KEY
  	LOG_PRINT_KEY {Logical}
  	This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  N_WINDOWS
  	N_WINDOWS {Integer}
  	The number of energy windows.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100

  PRINT_CUBES
  	PRINT_CUBES {Logical}
  	Print the energy windows to cube files
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  RANGE
  	RANGE {Real}
  	If the RESTRICT_RANGE keyword is set, then all energy widnows will be placed in an interval from from the fermi level minus to the fermi level plus this keyword
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  RESTRICT_RANGE
  	RESTRICT_RANGE {Logical}
  	Restricts the energy windows to states close to the fermi level
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  STRIDE
  	STRIDE {Integer} ...
  	The stride (X,Y,Z) used to write the energy windows cube files (if enabled) (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: 2 2 2