PRINT_ORBITAL_CUBES

Controls printing of active orbital cube files. [Edit on GitHub]

Keywords

• ALIST

• BLIST

• FILENAME

• STOP_AFTER_CUBES

• STRIDE

Keyword descriptions

ALIST

Type: integer[ ]
Default: -1
Lone keyword: -1
Usage: ALIST {1 2 3 …}

Description: List of alpha orbitals to be printed. -1 defaults to all values

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BLIST

Type: integer[ ]
Default: -1
Lone keyword: -1
Usage: BLIST {1 2 3 …}

Description: List of beta orbitals to be printed. -1 defaults to all values

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FILENAME

Type: string
Default: ActiveOrbital
Usage: FILENAME {name}

Description: Body of Filename for the cube files.

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STOP_AFTER_CUBES

Type: logical
Default: F
Lone keyword: F

Description: Whether to stop the computation after printing the cubes.

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STRIDE

Type: integer[ ]
Default: 2 2 2
Usage: STRIDE {2 2 2}

Description: The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components

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