# GEOMETRICAL_RESPONSE_BASIS

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

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

- __CONTROL_VAL

## Keyword descriptions

SECTION_PARAMETERS: enum = HIGH

  Lone keyword: `SILENT`

  Usage: silent

  Valid values:

  - `ON`

  - `OFF`

  - `SILENT`

  - `LOW`

  - `MEDIUM`

  - `HIGH`

  - `DEBUG`

  Level starting at which this property is printed [Edit on GitHub]

ADD_LAST: enum = NO

  Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

  Valid values:

  - `NO` Do not mark last iteration specifically

  - `NUMERIC` Mark last iteration with its iteration number

  - `SYMBOLIC` Mark last iteration with lowercase letter l

  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]

COMMON_ITERATION_LEVELS: integer = 0

  Usage: 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]

CONFINEMENT: real = 8.00000000E+000

  Usage: CONFINEMENT real

  Onset value of barrier confinement potential [Bohr] [Edit on GitHub]

DELTA_CHARGE: real = 5.00000000E-002

  Usage: DELTA_CHARGE real

  Variation of charge used in finite difference calculation [Edit on GitHub]

DERIVATIVES: integer = 3

  Usage: DERIVATIVES integer

  Number of wavefunction derivatives to calculate [Edit on GitHub]

EXTENSION_BASIS: integer[ ] = -1

  Usage: EXTENSION_BASIS 4 3 2 1

  Number of basis functions for s, p, d, … for the extension set [Edit on GitHub]

FILENAME: string = __STD_OUT__

  Usage: FILENAME ./filename

  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]

GEOMETRICAL_FACTOR: real = 2.30000000E+000

  Usage: GEOMETRICAL_FACTOR real

  Geometrical basis: factor C in a*C^k (initial value for optimization) [Edit on GitHub]

GEO_START_VALUE: real = 6.00000000E-002

  Usage: GEO_START_VALUE real

  Geometrical basis: starting value a in a*C^k (initial value for optimization) [Edit on GitHub]

GRID_POINTS: integer = 400

  Usage: GRID_POINTS integer

  Number of radial grid points [Edit on GitHub]

LOG_PRINT_KEY: logical = F

  Lone keyword: `T`

  Usage: 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]

NAME_BODY: string[ ] = GRB

  Usage: NAME_BODY <char>

  Specifies the body of the basis set name [Edit on GitHub]

NUM_GTO_CORE: integer = -1

  Usage: NUM_GTO_CORE 6

  Number of Gaussian type functions for s, p, d, … for the main body of the basis [Edit on GitHub]

NUM_GTO_EXTENDED: integer = -1

  Usage: NUM_GTO_EXTENDED 4

  Number of Gaussian type functions for s, p, d, … for the extension set [Edit on GitHub]

NUM_GTO_POLARIZATION: integer = -1

  Usage: NUM_GTO_POLARIZATION 4

  Number of Gaussian type functions for the polarization set [Edit on GitHub]

QUADRATURE: enum = GC_LOG

  Usage: QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)

  Valid values:

  - `GC_SIMPLE` Gauss-Chebyshev quadrature

  - `GC_TRANSFORMED` Transformed Gauss-Chebyshev quadrature

  - `GC_LOG` Logarithmic transformed Gauss-Chebyshev quadrature

  Algorithm to construct the atomic radial grids [Edit on GitHub]

__CONTROL_VAL: integer = 8

  hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]