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]

Subsections

EACH

Keyword descriptions

SECTION_PARAMETERS

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

Description: Level starting at which this property is printed

Valid values:

ON
OFF
SILENT
LOW
MEDIUM
HIGH
DEBUG

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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.

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

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AO_EXPORT_TYPE

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).

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

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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)

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FILENAME

Type: string
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.

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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)

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NDIGITS

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

Description: Specifies the number of significant digits retained.

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UNIT

Type: enum
Default: BOHR
Usage: UNIT ANGSTROM

Description: Unit for coordinates and cell in the .mokp file.

Valid values: