Enum MoleculeShape 

pub enum MoleculeShape<'a> {
    Spherical(usize),
    NonSpherical(&'a DVector<f64>),
    Heterosegmented(&'a DVector<usize>),
}

Different representations for molecules within DFT.

Variants

Spherical(usize)

For spherical molecules, the number of components.

NonSpherical(&'a DVector<f64>)

For non-spherical molecules in a homosegmented approach, the chain length parameter $m$.

Heterosegmented(&'a DVector<usize>)

For non-spherical molecules in a heterosegmented approach, the component index for every segment.