atomate2.common.jobs.anharmonicity

Jobs for running anharmonicity quantification.

Functions

box_muller	Get a normally distributed random variable displacement.
build_dynmat	Build the dynamical matrix.
calc_sigma_a	Calculate sigma^A.
displace_structure	Calculate the displaced structure.
get_eigens	Calculate the eigenmodes and eigenfrequencies from the dynamical matrix.
get_forces	Calculate the DFT forces and harmonic forces.
get_phonon_supercell	Get the phonon supercell of a structure.
get_sigma_a_per_mode	Calculate sigma^A for each mode.
get_sigma_per_element	Compute an element-resolved sigma^A.
get_sigma_per_site	Compute a site-resolved sigma^A.
get_sigmas	Get the desired sigma^A measures.
run_displacements	Run displaced structures.
store_results	Store the results in a schema object.

Classes

TYPE_CHECKING	bool(x) -> bool
kb	Convert a string or number to a floating point number, if possible.
omegaToTHz	Convert a string or number to a floating point number, if possible.

Exceptions

ImaginaryModeError(largest_mode)

Exception raised when an imaginary mode is detected.