from ase.optimize import BFGS
from ase.atoms import Atoms
from ase.calculators.crystal import CRYSTAL


def test_molecule(testdir):
    with open('basis', 'w') as fd:
        fd.write("""6 4
    0 0 6 2.0 1.0
     3048.0 0.001826
     456.4 0.01406
     103.7 0.06876
     29.23 0.2304
     9.349 0.4685
     3.189 0.3628
    0 1 2 4.0 1.0
     3.665 -0.3959 0.2365
     0.7705 1.216 0.8606
    0 1 1 0.0 1.0
     0.26 1.0 1.0
    0 3 1 0.0 1.0
     0.8 1.0
    """)

    geom = Atoms('OHH',
                 positions=[(0, 0, 0), (1, 0, 0), (0, 1, 0)])

    geom.calc = CRYSTAL(
        label='water',
        guess=True,
        basis='sto-3g',
        xc='PBE',
        otherkeys=['scfdir', 'anderson',
                   ['maxcycles', '500'],
                   ['toldee', '6'],
                   ['tolinteg', '7 7 7 7 14'],
                   ['fmixing', '90']])

    with BFGS(geom) as opt:
        opt.run(fmax=0.05)

    final_energy = geom.get_potential_energy()
    assert abs(final_energy + 2047.34531091) < 1.0
