def test_rotation_from_projection(rng):
proj_nw = rng.rand(6, 4)
assert orthonormality_error(proj_nw[:int(min(proj_nw.shape))]) > 1
U_ww, C_ul = rotation_from_projection(proj_nw, fixed=2, ortho=True)
assert orthonormality_error(U_ww) < 1e-10, 'U_ww not unitary'
assert orthogonality_error(C_ul.T) < 1e-10, 'C_ul columns not orthogonal'
assert normalization_error(C_ul) < 1e-10, 'C_ul not normalized'
U_ww, C_ul = rotation_from_projection(proj_nw, fixed=2, ortho=False)
assert normalization_error(U_ww) < 1e-10, 'U_ww not normalized'
def initial_wannier(self, initialwannier, kpointgrid, fixedstates, edf,
spin):
"""Initial guess for the shape of wannier functions.
Use initial guess for wannier orbitals to determine rotation
matrices U and C.
"""
if not self.wfs.gamma:
raise NotImplementedError
from ase.dft.wannier import rotation_from_projection
proj_knw = self.get_projections(initialwannier, spin)
U_ww, C_ul = rotation_from_projection(proj_knw[0],
fixedstates[0],
ortho=True)
return [C_ul], U_ww[np.newaxis]
def initial_wannier(self, initialwannier, kpointgrid, fixedstates,
edf, spin):
"""Initial guess for the shape of wannier functions.
Use initial guess for wannier orbitals to determine rotation
matrices U and C.
"""
if not self.wfs.gamma:
raise NotImplementedError
from ase.dft.wannier import rotation_from_projection
proj_knw = self.get_projections(initialwannier, spin)
U_ww, C_ul = rotation_from_projection(proj_knw[0],
fixedstates[0],
ortho=True)
return [C_ul], U_ww[np.newaxis]
def initial_wannier(self, initialwannier, kpointgrid, fixedstates,
edf, spin, nbands):
"""Initial guess for the shape of wannier functions.
Use initial guess for wannier orbitals to determine rotation
matrices U and C.
"""
from ase.dft.wannier import rotation_from_projection
proj_knw = self.get_projections(initialwannier, spin)
U_kww = []
C_kul = []
for fixed, proj_nw in zip(fixedstates, proj_knw):
U_ww, C_ul = rotation_from_projection(proj_nw[:nbands],
fixed,
ortho=True)
U_kww.append(U_ww)
C_kul.append(C_ul)
U_kww = np.asarray(U_kww)
return C_kul, U_kww
def initial_wannier(self, initialwannier, kpointgrid, fixedstates,
edf, spin, nbands):
"""Initial guess for the shape of wannier functions.
Use initial guess for wannier orbitals to determine rotation
matrices U and C.
"""
from ase.dft.wannier import rotation_from_projection
proj_knw = self.get_projections(initialwannier, spin)
U_kww = []
C_kul = []
for fixed, proj_nw in zip(fixedstates, proj_knw):
U_ww, C_ul = rotation_from_projection(proj_nw[:nbands],
fixed,
ortho=True)
U_kww.append(U_ww)
C_kul.append(C_ul)
U_kww = np.asarray(U_kww)
return C_kul, U_kww