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

Type: enum
Default: HIGH
Lone keyword: SILENT
Usage: silent

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

Valid values:

• ON

• OFF

• SILENT

• LOW

• MEDIUM

• HIGH

• DEBUG

ADD_LAST

Type: enum
Default: NO
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Description: 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]

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

COMMON_ITERATION_LEVELS

Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELS <INTEGER>

Description: 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

Type: real
Default: 8.00000000E+000
Usage: CONFINEMENT real

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

DELTA_CHARGE

Type: real
Default: 5.00000000E-002
Usage: DELTA_CHARGE real

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

DERIVATIVES

Type: integer
Default: 3
Usage: DERIVATIVES integer

Description: Number of wavefunction derivatives to calculate [Edit on GitHub]

EXTENSION_BASIS

Type: integer[ ]
Default: -1
Usage: EXTENSION_BASIS 4 3 2 1

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

FILENAME

Type: string
Default: __STD_OUT__
Value must be double-quoted if followed by inline comments.
Usage: FILENAME ./filename

Description: Controls part of the filename for output.

• Use __STD_OUT__ (exactly as written here) for the screen or standard logger (stdout).

• Use filename to obtain projectname-filename with projectname defined by &GLOBAL/PROJECT_NAME.

• Use ./filename to get a filename with a middle name (if present), iteration numbers and extension always added to the filename.

• Use =filename to get filename always exactly as typed, but please note that this can lead to clashes of filenames. [Edit on GitHub]

GEOMETRICAL_FACTOR

Type: real
Default: 2.30000000E+000
Usage: GEOMETRICAL_FACTOR real

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

GEO_START_VALUE

Type: real
Default: 6.00000000E-002
Usage: GEO_START_VALUE real

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

GRID_POINTS

Type: integer
Default: 400
Usage: GRID_POINTS integer

Description: Number of radial grid points [Edit on GitHub]

LOG_PRINT_KEY

Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY <LOGICAL>

Description: 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

Type: string[ ]
Default: GRB
Usage: NAME_BODY <char>

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

NUM_GTO_CORE

Type: integer
Default: -1
Usage: NUM_GTO_CORE 6

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

NUM_GTO_EXTENDED

Type: integer
Default: -1
Usage: NUM_GTO_EXTENDED 4

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

NUM_GTO_POLARIZATION

Type: integer
Default: -1
Usage: NUM_GTO_POLARIZATION 4

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

QUADRATURE

Type: enum
Default: GC_LOG
Usage: QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)

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

Valid values:

• GC_SIMPLE Gauss-Chebyshev quadrature

• GC_TRANSFORMED Transformed Gauss-Chebyshev quadrature

• GC_LOG Logarithmic transformed Gauss-Chebyshev quadrature

__CONTROL_VAL

Type: integer
Default: 8

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