MO_KP

Write k-point MO information to .mokp file. The information of cell and k-points is given at first. Then, the coefficients of molecular orbitals are always written, while users can choose whether to write GTO basis information or explicit overlap matrices through the AO_EXPORT_TYPE keyword. [Edit on GitHub]

Mentions: ⭐Molecular orbitals output

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

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

Description: Level starting at which this property is printed. Printing is activated when the GLOBAL/PRINT_LEVEL of a task is higher than or equal to the level as specified here; to override this comparison, use ON to always print or OFF to never print. Explicitly giving the section without a level or ON or OFF is treated as if SILENT is specified, whereas omitting the section is treated implicitly using the default value. [Edit on GitHub]

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

ADD_LAST

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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

AO_EXPORT_TYPE

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Type: enum
Default: GTO_BASIS

Description: How AO information is provided for interpreting MO coefficients. GTO_BASIS writes basis set exponents/coefficients (compact, post-processing reconstructs S(k)). OVERLAP_MATRIX writes S(k) directly (larger file, ready to use). [Edit on GitHub]

Valid values:

  • GTO_BASIS Write GTO basis set definition (MOLDEN denormalization convention)

  • OVERLAP_MATRIX Write explicit overlap matrices S(k) for all k-points

Mentions: ⭐Molecular orbitals output

COMMON_ITERATION_LEVELS

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

Description: How many iteration levels should be written in the same file (no extra information about the actual iteration level is written to the file). Set to 0 to use the current iteration level, 1 to use the next level, …, in the stack of iteration levels (printed by setting the GLOBAL/ITER_LEVEL_VERBOSITY to STACK). [Edit on GitHub]

FILENAME

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Type: string
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]

LOG_PRINT_KEY

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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]

NDIGITS

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Type: integer
Default: 9
Usage: NDIGITS {int}

Description: Specifies the number of significant digits retained. [Edit on GitHub]

UNIT

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Type: enum
Default: BOHR
Usage: UNIT ANGSTROM

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

Valid values:

  • BOHR Write in Bohr (AU)

  • ANGSTROM Write in Angstrom

__CONTROL_VAL

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Type: integer
Default: 8

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