def __init__(self, parent=None, name="Lorentzian", value=None):
super().__init__(parent=parent, name=name)
self._value = value
# TODO: Implement these for variable broadening.
self.energies = BaseItem(self, "Energies")
self.fwhms = BaseItem(self, "FWHM")
class Lorentzian(Broadening):
MINIMUM = 0.01
def __init__(self, parent=None, name="Lorentzian", value=None):
super().__init__(parent=parent, name=name)
self._value = value
# TODO: Implement these for variable broadening.
self.energies = BaseItem(self, "Energies")
self.fwhms = BaseItem(self, "FWHM")
@property
def value(self):
return self._value
@value.setter
def value(self, value):
if value is None:
return
if value < self.MINIMUM:
raise ValueError(
f"The Lorentzian broadening cannot be smaller than {self.MINIMUM}."
)
self._value = value
self.dataChanged.emit(1)
@property
def replacements(self):
replacements = dict()
if self.ancestor.experiment.isTwoDimensional:
# Energy dependent Lorentzian broadening of 2D spectra is not supported
# in Quanty, so we use the value set for the Lorentzian broadening
# as Gamma.
replacements["Gamma"] = self.value
else:
axis = self.parent()
start = axis.start.value
stop = axis.stop.value
points = [(start, self.value), (stop, self.value)]
replacement = "{"
for i, (energy, fwhm) in enumerate(points):
replacement += f"{{{energy}, {fwhm}}}"
if i != len(points) - 1:
replacement += ", "
else:
replacement += "}"
replacements["Lorentzian"] = replacement
replacements["Gamma"] = self.MINIMUM
return replacements
def copyFrom(self, item):
super().copyFrom(item)
self.energies.copyFrom(item.energies)
self.fwhms.copyFrom(item.fwhms)
def __init__(self, parent=None, name="Ligands Hybridization"):
super().__init__(parent=parent, name=name)
ligandsName = "L2" if "MLCT" in self.name else "L1"
names = list()
if self.block == "d":
if self.symmetry.value == "Oh":
names = ("Δ", "Veg", "Vt2g", "10Dq")
elif self.symmetry.value == "D4h":
names = ("Δ", "Va1g", "Vb1g", "Vb2g", "Veg", "10Dq", "Ds", "Dt")
# elif self.symmetry.value == "Td":
# names = ("Δ", "Ve", "Vt2", "10Dq")
else:
raise ValueError("Unknown symmetry.")
elif self.block == "f":
if self.symmetry.value == "Oh":
names = ("Δ", "Va2u", "Vt2u", "Vt1u", "Ea2u", "Et1u", "Et2u")
else:
raise ValueError("Unknown symmetry.")
for hamiltonianName, _ in self.hamiltonianNames:
hamiltonian = BaseItem(self, hamiltonianName)
for parameterName in names:
if parameterName in ("10Dq", "Ds", "Dt", "Ea2u", "Et1u", "Et2u"):
suffix = f"({ligandsName})"
else:
suffix = f"({self.subshell},{ligandsName})"
# Extend the name to include the suffix.
parameterName = parameterName + suffix
HamiltonianParameter(hamiltonian, parameterName, 0.0, None)
def __init__(self, parent=None, name="Crystal Field"):
super().__init__(parent=parent, name=name)
names = list()
if self.block == "d":
if self.symmetry.value == "Oh":
names, values = ("10Dq",), (1.0,)
elif self.symmetry.value == "Td":
names, values = ("10Dq",), (0.5,)
elif self.symmetry.value == "D4h":
names, values = ("10Dq", "Ds", "Dt"), (1.0, 0.0, 0.0)
elif self.symmetry.value == "D3h":
names, values = ("Dμ", "Dν"), (0.1, -0.1)
elif self.symmetry.value == "C3v":
names, values = ("10Dq", "Dσ", "Dτ"), (1.0, 0.0, 0.0)
else:
raise ValueError("Unknown symmetry.")
elif self.block == "f":
names, values = ("Ea2u", "Et1u", "Et2u"), (-1.8, 0.3, 0.3)
else:
raise ValueError("Unknown symmetry.")
for hamiltonianName, _ in self.hamiltonianNames:
hamiltonian = BaseItem(self, hamiltonianName)
for parameterName, value in zip(names, values):
# Extend the parameterName to include the subshell.
parameterName = parameterName + f"({self.subshell})"
HamiltonianParameter(hamiltonian, parameterName, value, None)
self._checkState = Qt.Checked
def __init__(self, parent=None, name="Exchange Field"):
super().__init__(parent=parent, name=name)
for hamiltonianName, _ in self.hamiltonianNames:
hamiltonian = BaseItem(self, hamiltonianName)
for parameterName in ("Hx", "Hy", "Hz"):
HamiltonianParameter(hamiltonian, parameterName, 0.0, None)
self._checkState = Qt.Unchecked
def __init__(self, parent=None, name="Magnetic Field"):
super().__init__(parent=parent, name=name)
for hamiltonianName, _ in self.hamiltonianNames:
hamiltonian = BaseItem(self, hamiltonianName)
for parameterName in ("Bx", "By", "Bz"):
HamiltonianParameter(hamiltonian, parameterName, 0.0, None)
self._checkState = Qt.Checked
def generateParameters(hamiltonianName, names):
hamiltonian = BaseItem(self, hamiltonianName)
for name in names:
if name in ("ζ(", "G1(1s,"):
name = name + "4p)"
else:
name = name + f"({self.subshell},4p)"
value = 0.0
scaleFactor = self.scaleFactorFromName(name)
HamiltonianParameter(hamiltonian, name, value, scaleFactor)
def __init__(self, parent=None, name="Atomic"):
super().__init__(parent=parent, name=name)
path = resourceAbsolutePath(
os.path.join("quanty", "parameters", f"{self.element.symbol}.h5")
)
with h5py.File(path, "r") as h5:
for configuration, (hamiltonianName, _) in zip(
self.configurations, self.hamiltonianNames
):
hamiltonian = BaseItem(self, hamiltonianName)
parameters = h5[f"{configuration}/{self.name}"]
for parameterName, value in parameters.items():
value = float(value[()])
scaleFactor = self.scaleFactorFromName(parameterName)
HamiltonianParameter(hamiltonian, parameterName, value, scaleFactor)
self._checkState = Qt.Checked