IBO_MOLDEN

Write the IBO orbitals in Molden file format, for visualisation. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

Type: enum
Default: OFF
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: NUMERIC
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

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]

FILENAME

Type: string
Default: IBOBAS
Usage: FILENAME ./filename

Description: 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]

GTO_KIND

Type: enum
Default: SPHERICAL

Description: Representation of Gaussian-type orbitals [Edit on GitHub]

Valid values:

  • CARTESIAN Cartesian Gaussian orbitals. Use with caution

  • SPHERICAL Spherical Gaussian orbitals. Incompatible with VMD

LOG_PRINT_KEY

Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY

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]

MARK_GHOST

Type: logical
Default: F
Lone keyword: T
Usage: MARK_GHOST T

Description: Controls whether ghost atoms are marked in the [Atoms] block by setting their atomic number to zero. [Edit on GitHub]

NDIGITS

Type: integer
Default: 3
Usage: NDIGITS {int}

Description: Specifies the number of significant digits retained. 3 is OK for visualization. [Edit on GitHub]

UNIT

Type: enum
Default: BOHR
Usage: UNIT ANGSTROM

Description: Unit for coordinates and cell in the MOLDEN file. [Edit on GitHub]

Valid values:

  • BOHR Write in Bohr (AU)

  • ANGSTROM Write in Angstrom

WRITE_CELL

Type: logical
Default: F
Lone keyword: T
Usage: WRITE_CELL T

Description: Controls whether the [Cell] block is written to the MOLDEN file. [Edit on GitHub]

WRITE_PSEUDO

Type: logical
Default: F
Lone keyword: T
Usage: WRITE_PSEUDO T

Description: Controls whether the [Pseudo] block is written to the MOLDEN file. [Edit on GitHub]

__CONTROL_VAL

Type: integer
Default: 8

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