PRINT_ORBITAL_CUBES

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

Keywords

• ALIST

• BLIST

• FILENAME

• STOP_AFTER_CUBES

• STRIDE

Keyword descriptions

ALIST: integer = -1

Lone keyword: -1

Usage: ALIST {1 2 3 …}

List of alpha orbitals to be printed. -1 defaults to all values [Edit on GitHub]

BLIST: integer = -1

Lone keyword: -1

Usage: ALIST {1 2 3 …}

List of beta orbitals to be printed. -1 defaults to all values [Edit on GitHub]

FILENAME: string = ActiveOrbital

Usage: FILENAME {name}

Body of Filename for the cube files. [Edit on GitHub]

STOP_AFTER_CUBES: logical = F

Lone keyword: F

Whether to stop the computation after printing the cubes. [Edit on GitHub]

STRIDE: integer = 2 2 2

Usage: STRIDE {2 2 2}

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 [Edit on GitHub]