'Test ase.dft.wannier module with k-points.'

import pytest
from ase.build import bulk
from ase.dft.wannier import Wannier

from gpaw import GPAW
from gpaw.mpi import world, serial_comm


@pytest.mark.wannier
@pytest.mark.skip(reason='TODO')
def test_wannierk_lcao():
    si = bulk('Si', 'diamond', a=5.43)

    k = 2
    if 1:
        si.calc = GPAW(kpts=(k, k, k), mode='lcao', txt='Si-ibz.txt')
        _ = si.get_potential_energy()
        si.calc.write('Si-ibz', mode='all')

    def wan(calc):
        centers = [([0.125, 0.125, 0.125], 0, 1.5),
                   ([0.125, 0.625, 0.125], 0, 1.5),
                   ([0.125, 0.125, 0.625], 0, 1.5),
                   ([0.625, 0.125, 0.125], 0, 1.5)]
        w = Wannier(4, calc,
                    nbands=4,
                    verbose=False,
                    initialwannier=centers)
        w.localize()
        x = w.get_functional_value()
        centers = (w.get_centers(1) * k) % 1
        c = (centers - 0.125) * 2
        # print w.get_radii()  # broken! XXX
        assert abs(c.round() - c).max() < 0.03
        c = sorted(c.round().astype(int).tolist())
        assert c == [[0, 0, 0], [0, 0, 1], [0, 1, 0], [1, 0, 0]]
        if 0:
            from ase.visualize import view
            from ase import Atoms
            watoms = calc.atoms + Atoms(symbols='X4',
                                        scaled_positions=centers,
                                        cell=calc.atoms.cell)
            view(watoms)
        return x

    calc1 = GPAW('Si-bz.gpw', txt=None, communicator=serial_comm)
    # do full lcao initialization
    # print('Re-Init LCAO calc')
    _s = calc1.get_atoms()
    calc1.set_positions(_s)
    calc1.wfs.eigensolver.iterate(calc1.hamiltonian, calc1.wfs)
    x1 = wan(calc1)

    # print x1
    x2 = 5.76962685681      # from FD mode
    assert abs(x1 - x2) < 0.001
    # assert abs(x1 - 9.71) < 0.01

    world.barrier()
