def MAPI_soc_data_object_with_DOSCAR(
MAPI_settings_object
): # MAPI spin orbit coupling calculation data with doscar loaded
data = inputs.Data(os.path.join(os.path.dirname(__file__),
'data/MAPI_soc_OUTCAR'),
os.path.join(os.path.dirname(__file__),
'data/MAPI_soc_PROCAR'),
ignore=216)
data.parse_DOSCAR(
os.path.join(os.path.dirname(__file__), 'data/MAPI_soc_DOSCAR'))
return data
def toy_data_object():
data_object = inputs.Data(os.path.join(os.path.dirname(__file__), 'data/MAPI_soc_OUTCAR'), os.path.join(os.path.dirname(__file__), 'data/MAPI_soc_PROCAR'),ignore=0)
data_object.number_of_kpoints = 5
data_object.number_of_bands = 2
data_object.number_of_ions = 1
data_object.kpoints = np.array([[0,0,0],[0.25,0,0],[0.5,0,0],[0.5,0.25,0],[0.5,0.5,0]])
data_object.energies = np.array([[1,0.5],[2,1],[1,0.49124914462],[2,1.04],[1,0.4649965785],[2,1.07],[1,0.48],[2,1.04],[1,0.46],[2,1.0005]])[:,1:].reshape(data_object.number_of_kpoints,data_object.number_of_bands).T
data_object.occupancy = np.array([[1,1],[2,0],[1,1],[2,0],[1,1],[2,0],[1,1],[2,0],[1,1],[2,0]])[:,1:].reshape(data_object.number_of_kpoints,data_object.number_of_bands).T
data_object.reciprocal_lattice = np.array([[1,0,0],[0,1,0],[0,0,1]])
data_object.CBM = 1
data_object.VBM = 0.5
data_object.fermi_energy = 0.75
data_object.dos = np.array([[0.42, 0],[0.46,7],[0.47,3],[0.48,5],[0.49,3],[0.5,24],[0.6,0],[0.7,0],[0.8,0],[0.9,0],[1.0,3.1],[1.02,0.2],[1.04, 3.20],[1.06,1.215]])
data_object.integrated_dos = np.array([[0.42,3],[0.46,3.02],[0.47,3.04],[0.48,3.08],[0.49,3.08],[0.5,3.16],[0.6,3.16],[0.7,3.16],[0.8,3.16],[0.9,3.16],[1.0,3.17],[1.02,3.19],[1.04, 3.20],[1.06,3.215]])
return data_object
def MAPI_cl_data_object(): # MAPI cl calculation data return inputs.Data(os.path.join(os.path.dirname(__file__), 'data/MAPI_cl_OUTCAR'), os.path.join(os.path.dirname(__file__), 'data/MAPI_cl_PROCAR'), ignore=216)
def Ge_SP_data_object(): # Ge spin-polarised calculation from Adam Jackson return inputs.Data(os.path.join(os.path.dirname(__file__), 'data/Ge_SP_OUTCAR'), os.path.join(os.path.dirname(__file__), 'data/Ge_SP_PROCAR'))