qstack.fields.density2file

Density field output to file formats (cube, etc.).

qstack.fields.density2file.coeffs_to_cube(mol, coeffs, cubename, nx=80, ny=80, nz=80, resolution=0.1, margin=3.0)

Save the electron density to a cube file.

Parameters:

• mol (pyscf Mole) – pyscf Mole object.

• coeffs (numpy ndarray) – 1D array of density expansion coefficients.

• cubename (str) – Output filename (without .cube extension).

• nx (int) – Number of grid points in x direction. Defaults to 80.

• ny (int) – Number of grid points in y direction. Defaults to 80.

• nz (int) – Number of grid points in z direction. Defaults to 80.

• resolution (float) – Grid spacing in Bohr. Defaults to 0.1.

• margin (float) – Extra space around molecule in Bohr. Defaults to 3.0.

Output:

Creates a file named <cubename>.cube on disk.

qstack.fields.density2file.coeffs_to_molden(mol, coeffs, moldenname)

Save the electron density to a MOLDEN file.

Parameters:

• mol (pyscf Mole) – pyscf Mole object.

• coeffs (numpy ndarray) – 1D array of density expansion coefficients.

• moldenname (str) – Output filename for the MOLDEN file.

Output:

Creates a file named <moldenname>.molden on disk.