PatchSet input documentation

Initialize PatchSet parameters.

Used to initialize class qimpy.transport.geometry.PatchSet.

YAML template:

svg-file: [string]                 # Path to an SVG file containing the input geometry.
svg-unit: 1.0                      # Real length corresponding to one unit of distance in SVG.
grid-spacing: [float]              # Maximum spacing between grid points anywhere in the geometry.
contacts: [string or dict | None]  # Dictionary of contact names to parameters.
grid-size-max: 0                   # Maximum grid points per dimension after quad subdvision.
save-rho: no                       # Whether to write the full density matrices to the checkpoint file.
cent-diff-deriv: no                # Whether to use the simple central-difference derivative operator.

Parameters:

svg-file

Type: string

Path to an SVG file containing the input geometry.

svg-unit

Type: float, Default: 1.0

Real length corresponding to one unit of distance in SVG.

grid-spacing

Type: float

Maximum spacing between grid points anywhere in the geometry. This is used to select the number of grid points in each domain.

contacts

Type: string or dict | None

Dictionary of contact names to parameters. The available contact parameters depend on the contact models implemented in the corresponding material. If null, the contact is treated like a regular boundary, but stored in the checkpoint, enabling consistent plotting of ‘floating’ contacts.

grid-size-max

Type: int, Default: 0

Maximum grid points per dimension after quad subdvision. If 0, will be determined automatically from number of processes. Note that this only affects parallelization and performance by changing how data is divided into patches, and does not affect the accuracy of format of the output.

save-rho

Type: bool, Default: no

Whether to write the full density matrices to the checkpoint file. If not (default), only observables are written to the checkpoint file.

cent-diff-deriv

Type: bool, Default: no

Whether to use the simple central-difference derivative operator. The default is choosing from the backward, central or forward derivative.