Section GEOMETRICAL_RESPONSE_BASIS

• Calculate a response basis set based on a set of geometrical exponents  [Edit on GitHub]

• Section path: CP2K_INPUT / ATOM / PRINT / GEOMETRICAL_RESPONSE_BASIS

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • COMMON_ITERATION_LEVELS
  • CONFINEMENT
  • DELTA_CHARGE
  • DERIVATIVES
  • EXTENSION_BASIS
  • FILENAME
  • GEOMETRICAL_FACTOR
  • GEO_START_VALUE
  • GRID_POINTS
  • LOG_PRINT_KEY
  • NAME_BODY
  • NUM_GTO_CORE
  • NUM_GTO_EXTENDED
  • NUM_GTO_POLARIZATION
  • QUADRATURE

• Keyword descriptions

  SECTION_PARAMETERS
  	&GEOMETRICAL_RESPONSE_BASIS {Keyword}
  	Level starting at which this property is printed  [Edit on GitHub]
  	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.  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NO
  	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)  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  CONFINEMENT
  	CONFINEMENT {Real}
  	Onset value of barrier confinement potential [Bohr]  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.00000000E+000

  DELTA_CHARGE
  	DELTA_CHARGE {Real}
  	Variation of charge used in finite difference calculation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-002

  DERIVATIVES
  	DERIVATIVES {Integer}
  	Number of wavefunction derivatives to calculate  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3

  EXTENSION_BASIS
  	EXTENSION_BASIS {Integer} ...
  	Number of basis functions for s, p, d, ... for the extension set  [Edit on GitHub]
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: -1

  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.  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: __STD_OUT__

  GEOMETRICAL_FACTOR
  	GEOMETRICAL_FACTOR {Real}
  	Geometrical basis: factor C in a*C^k (initial value for optimization)  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.30000000E+000

  GEO_START_VALUE
  	GEO_START_VALUE {Real}
  	Geometrical basis: starting value a in a*C^k (initial value for optimization)  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.00000000E-002

  GRID_POINTS
  	GRID_POINTS {Integer}
  	Number of radial grid points  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 400

  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)  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NAME_BODY
  	NAME_BODY {Word} ...
  	Specifies the body of the basis set name  [Edit on GitHub]
  	This keyword cannot be repeated and it expects a list of words.
  	Default value: GRB

  NUM_GTO_CORE
  	NUM_GTO_CORE {Integer}
  	Number of Gaussian type functions for s, p, d, ... for the main body of the basis  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  NUM_GTO_EXTENDED
  	NUM_GTO_EXTENDED {Integer}
  	Number of Gaussian type functions for s, p, d, ... for the extension set  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  NUM_GTO_POLARIZATION
  	NUM_GTO_POLARIZATION {Integer}
  	Number of Gaussian type functions for the polarization set  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  QUADRATURE
  	QUADRATURE {Keyword}
  	Algorithm to construct the atomic radial grids  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: GC_LOG
  	List of valid keywords: GC_LOG Logarithmic transformed Gauss-Chebyshev quadrature GC_SIMPLE Gauss-Chebyshev quadrature GC_TRANSFORMED Transformed Gauss-Chebyshev quadrature