qp.analyze.molden.center_molden

qp.analyze.molden.center_molden(molden_file, com)

Create a centered copy of a Molden file for dipole calculations.

Generates a new Molden file with atomic coordinates translated so the substrate center of mass is at the origin. This is required for meaningful dipole moment calculations.

Parameters:

• molden_file (str) – Path to the input Molden file.

• com (array-like of shape (3,)) – Center of mass coordinates.

Returns:

Path to the output file (centered_{original_name}).

Return type:

str