Heat Flux

Heat flux is associated with the "heat_flux" or "heat_flux/<variant>" name (see Variants), and must have the following metadata:

Metadata for "heat_flux"

Metadata	Names	Description
keys	"_"	the keys must have a single dimension named "_", with a single entry set to 0. The "heat_flux" quantity is always represented as a metatensor.torch.TensorMap with a single block.
samples	["system"]	the samples must be named ["system"], since "heat_flux" is always per-system. "system" must range from 0 to the number of systems given as input to the model.
components	"xyz"	The "heat_flux" quantity must have a single component dimension named "xyz", with three entries set to 0, 1, and 2. The heat flux is always a 3D vector, and the order of the components is x, y, z.
properties	"heat_flux"	The "heat_flux" quantity must have a single property dimension named "heat_flux", with a single entry set to 0.

The following simulation engine can use the "heat_flux" quantity as an output:

ASE

i-PI