3d1290accfd2517ab42c82d4a945b150b234a26a,regtests/mbtr.py,MBTRTests,test_k2_periodic_cell_translation,#MBTRTests#,1150

Before Change

        atoms2.translate([5, 0, 0])
        atoms2.wrap()

        mbtr = MBTR(
            species=[1, 6],
            k=[2],
            grid={
                "k2": {
                    "min": 0,
                    "max": 0.8,
                    "sigma": 0.01,
                    "n": 200,
                }
            },
            periodic=True,
            weighting={
                "k2": {
                    "function": "exponential",
                    "scale": 0.8,
                    "cutoff": 1e-3
                },
            },
        )

        // The resulting spectra should be indentical
        spectra1 = mbtr.create(atoms).toarray()[0, :]
        spectra2 = mbtr.create(atoms2).toarray()[0, :]

After Change

        atoms2.wrap()

        desc = copy.deepcopy(default_desc_k2)
        desc.species = ["H", "C"]
        desc.periodic = True
        desc.k2["weighting"] = {"function": "exp", "scale": 0.8, "cutoff": 1e-3}

        // The resulting spectra should be indentical

Instances