CrystalThermoChemistry¶

class CrystalThermoChemistry(configuration, dynamical_matrix=None, qpoints=None)¶

Thermo chemistry analysis of crystal configurations.

:param dynamical_matrix:The dynamical matrix used to calculate the vibrational modes. :type dynamical_matrix:DynamicalMatrix

Parameters:: qpoints (sequence (size 3) of int | MonkhorstPackGrid | KpointDensity | RegularKpointGrid) – The q-points for which the phonon density of states should be calculated.
Default: The Monkhorst-Pack grid defined by the dynamical matrix repetitions.

energy()¶

entropy(temperature)¶

Calculate the entropy at the given temperature.

Parameters:: temperature (PhysicalQuantity of type temperature) – The temperature to evaluate the entropy at.
Returns:: The entropy.
Return type:: PhysicalQuantity with the unit meV / Kelvin

freeEnergy(temperature)¶

The Helmholtz free energy including all contributions.

Parameters:: temperature (PhysicalQuantity of type temperature) – The temperature.
Returns:: The free energy at the specified temperature.
Return type:: PhysicalQuantity of type energy

metatext()¶

nlprint(stream=None)¶

Print a string containing an ASCII table useful for plotting the AnalysisSpin object.

Parameters:: stream (python stream) – The stream the table should be written to.
Default: NLPrintLogger()

qPointsGrid()¶

The q-points grid.

setMetatext(metatext)¶

Set a given metatext string on the object.

Parameters:: metatext (str | None) – The metatext string that should be set. A value of “None” can be given to remove the current metatext.

uniqueString()¶: Return a unique string representing the state of the object.

zeroPointEnergy()¶

The zero point energy.