BOND_ORBITALS

Calculate intrinsic bond orbitals using localized MOs in IAO basis. [Edit on GitHub]

Subsections

• CHARGE_CENTER
• EACH
• IBO_CUBES
• IBO_MOLDEN

Keywords

• SECTION_PARAMETERS

• ADD_LAST

• COMMON_ITERATION_LEVELS

• ENERGY_LOCALIZATION_FUNCTION

• ENERGY_LOCALIZATION_WEIGHT

• FILENAME

• LOCALIZATION_OPERATOR

• LOG_PRINT_KEY

• __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 = NUMERIC

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 = 1

Usage: COMMON_ITERATION_LEVELS

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]

ENERGY_LOCALIZATION_FUNCTION: enum = NONE

Valid values:

• NONE Don’t use energy localization.

• ENERGY Use orbital energies for localization.

• OCCUPATION Use occupation numbers for localization.

Function for energy localization: f(e_i), e_i orbital energy [Edit on GitHub]

ENERGY_LOCALIZATION_WEIGHT: real = 0.00000000E+000

Usage: ENERGY_LOCALIZATION_WEIGHT 0.1

Weight given to energy localization, using f(e_i) function [Edit on GitHub]

FILENAME: string

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]

LOCALIZATION_OPERATOR: enum = PIPEK_MEZEY

Valid values:

• PIPEK_MEZEY Use Pipek-Mezey operator (order 2)

• PIPEK_MEZEY_4 Use Pipek-Mezey operator (order 4)

• L1NORM Use L1 norm

Operator to be optimized for orbital localization [Edit on GitHub]

LOG_PRINT_KEY: logical = F

Lone keyword: T

Usage: LOG_PRINT_KEY

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]

__CONTROL_VAL: integer = 8

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