xtb-model 0.0.6

Rust wrapper for the extended tight binding program package
Documentation 
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// [[file:../xtb.note::6da62560][6da62560]]
use anyhow::*;
use approx::assert_relative_eq;
use xtb_model::test::ATOM_COORDS;
use xtb_model::{XtbModel, XtbParameters};

#[test]
fn test_xtb_model() -> Result<()> {
    let coord = ATOM_COORDS;
    let attyp = [6, 6, 6, 1, 1, 1, 1];

    let mut xtb = XtbModel::create(&attyp, &coord, None)?;
    let mut gradient = coord.clone();
    let energy = xtb.calculate_energy_and_gradient(&mut gradient)?;
    let dipole = xtb.get_dipole().unwrap();

    assert_relative_eq!(energy, -8.3824793849585, epsilon = 1e-9);
    assert_relative_eq!(dipole[2], -0.298279305689518, epsilon = 1e-6);

    let mut params = XtbParameters::default();
    params
        .charge(0.0)
        .unpaired_electrons(0)
        .output_verbose()
        .method("GFN1-xTB");
    let mut xtb = XtbModel::create(&attyp, &coord, params)?;
    let energy = xtb.calculate_energy_and_gradient(&mut gradient)?;
    assert_relative_eq!(energy, -8.424757953815186, epsilon = 1e-9);

    Ok(())
}
// 6da62560 ends here