def update_stress_tensor(i, line):
if line.startswith(" Computing"):
try:
stresslines = [lines[i + j] for j in range(3, 6)]
raw_stress_tensor = [
float(j) for j in "".join(stresslines).split()
]
except:
stresslines = [lines[i + j] for j in range(5, 8)]
raw_stress_tensor = [
float(j) for j in "".join(stresslines).split()
]
stress_tensor_kbar = np.array(raw_stress_tensor).reshape(
(3, 6))[:, 3:6]
cuds_entity = sim.get(oclass=QE.StressTensor)
if cuds_entity:
cuds_entity[0].tensor2 = stress_tensor_kbar
cuds_entity[0].unit = "kbar"
else:
sim.add(
QE.StressTensor(tensor2=stress_tensor_kbar,
unit="kbar"))
SiParams = QE.CellParams(tensor2 = [[0.5, 0.5, 0.],
[0.5, 0., 0.5],
[0., 0.5, 0.5]], unit = "")
SiCell.add(Si1, SiParams)
Si1.add(QE.Position(vector = (0, 0, 0), unit = ""))
SiCell.add(celldm1)
# Specifies the values of the cell parameters
# Adds cell and element to simulation
sim.add(SiCell)
sim.add(Si)
sim.add(k)
sim.add(QE.Pressure(value = 100, unit = "kbar"))
sim.add(QE.StressTensor(tensor2 = np.zeros((3, 3)), unit = "kbar"))
root = ""
SiCell.add(QE.Volume(value = 22, unit = "au^3"))
sim.add(QE.TotalEnergy(value = -434, unit = "Ry"))
q = QE.QPoint(vector = (0, 0, 0), unit = "", calculate = True)
sim.add(q)
q.add(QE.Mode(number = 3))
q.add(QE.Mode(number = 2))
q.add(QE.Mode(number = 1))
sim2 = QE.Simulation()
fd = QE.Cell()
sim2.add(fd)
fd.add(QE.Volume(value = 33, unit = "au^3"))
sim2.add(QE.TotalEnergy(value = -432, unit = "Ry"))