Python read_hk_wannier Exemples

Exemple #1

Fichier : HK_add_SOC.py Projet : DMFTSever/w2dynamicsStuff

parser.add_argument('hkfile', help='PATH to an existing file containing the hamiltonian', type=str)
parser.add_argument('Natoms', help='Number of atoms of the hamiltonian / brillouin zone', type=int)
parser.add_argument('epsilon', help='Epsilon Parameter of SOC', type=float)

args = parser.parse_args()
hkfile = args.hkfile
epsilon = args.epsilon
Na = args.Natoms

#setting the epsilon parameter for the SOC
print("epsilonSOC = ", epsilon)

### load hamiltonian
print("Loading hamiltonian from file: ", hkfile)
hk, kpoints = rw.read_hk_wannier(hkfile,spin=False)

print("hk.shape", hk.shape)
print("kpoints.shape", kpoints.shape)

### get number of k-points
Nk=kpoints.shape[0]
print("Nk", Nk)

### number of d-orbitals
Nd=hk.shape[1]
print("Nd", Nd)

#Setting atoms and orbitals per atom
Ndpa = Nd/Na       #Number of d-orbitals per atom
Ns = 2             #Number of spins

Exemple #2

Fichier : rotate_U_ijkl_to_Hloc_basis.py Projet : DMFTSever/w2dynamicsStuff

postfix = args.postfix

try:
    if atom > Natoms:
        raise RuntimeError(
            "Number supplied for atom must be smaller than number supplied for Natoms"
        )
    if spin and bandsonly:
        raise RuntimeError("--bandsonly (-bo) only works without --spin (-s)!")
except RuntimeError:
    raise
    sys.exit()

### load hamiltonian
print("Loading hamiltonian on hk and kpoints on kpoints from file:" + filename)
hk, kpoints = rw.read_hk_wannier(filename, spin=spin)

print("hk.shape", hk.shape)
print("kpoints.shape", kpoints.shape)

### get number of k-points
Nk = kpoints.shape[0]
print("Number of k points: ", Nk)

try:
    if hk.shape[1] < Natoms * Nbands:
        raise err.InputError(
            "Input hkfile does not have spin entries! Please use -s False.")
    if hk.shape[1] > Natoms * Nbands:
        raise err.InputError(
            "Input hkfile does have spin entries! Please use -s True.")