optrs 0.1.0

Forcefield molecule optimization
Documentation 
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pub struct InversionCentre{
    pub(crate) name: &'static str,
    pub(crate) k:    f64,
    pub(crate) c0:   f64,
    pub(crate) c1:   f64,
    pub(crate) c2:   f64
}

pub static INVERSION_CENTERS: [InversionCentre; 4] = [
    // InversionCentre{name: "N_3",  k: 0.00000, c0: 0.00000, c1: 0.00000, c2: 0.00000},
    InversionCentre{name: "P_3",  k: 1.08449, c0: 12.08079, c1: -3.72982, c2: -11.93509},
    InversionCentre{name: "As_3", k: 1.15963, c0: 10.57534, c1: -2.12537, c2: -10.52168},
    InversionCentre{name: "Sb_3", k: 1.10944, c0: 10.67772, c1: -1.49926, c2: -10.65134},
    InversionCentre{name: "Bi_3", k: 1.00937, c0: 11.10497, c1: -0.41220, c2: -11.10306}
];