Create input file

Overview

We use .yml format for input files which has a dictionary-like structure. It has the following main sections:

• mode: str (optional), one of simulation, postprocess or (default) simulation_postprocess

  Type of calculation to perform.

• fields: dict of dicts

  Parameters of background fields.

• grid: dict

  Grid parameters.

• integrator: dict

  Type of amplitude to calculate (total vacuum emission or linearized in the probe field).

• performance: dict

  Performance-related parameters.

• postprocess: dict

  Postprocessing parameters (which observables to calculate from the complex amplitudes).

quvac-simulation-parallel additionally requires section cluster_params describing parameters of parallelization. Similarly, quvac-gridscan requires a section variables (parameters being scanned and slurm job parameters), quvac-optimization requires a section optimization (parameters to setup optimization experiment: optimized variables, metrics, sampling strategy, …).

Fields

This section of .yml file is constructed as {'field_1': {...}, 'field_2': {...}, ...} where each dictionary of field parameters has the field_type parameter and other parameters specific to the chosen field type.

field_type is constructed via the combination of the field name (dipole, paraxial_gaussian, laguerre_gaussian) and how it is simulated (analytic, maxwell). For instance, to use the analytic expression of paraxial Gaussian for all time steps, choose paraxial_gaussian_analytic; to use the dipole pulse expression for initialization and use linear Maxwell equations for later time steps, choose dipole_maxwell.

Currently there are two special fields that are supported only as an analytic expression: eb_inhomogeneity, plane_wave.

For the full list of available keywords, refer to quvac.field.ANALYTIC_FIELDS and quvac.field.SPATIAL_MODEL_FIELDS.

Field parameters	Field types
	dipole	paraxial_gaussian	laguerre_gaussian
focus_x	Focus location in space
focus_t	Focus location in time
W	Energy
lam	Wavelength
tau	Duration
theta, phi	Virtual dipole moment orientation	Optical axis orientation
beta	–	Polarization angle
phase0	Phase delay at the focus
w0	–	Waist size
order	–	Paraxial expansion order
E0	–	Field amplitude (if W is not specified)
p	–	–	Radial index of the Laguerre-Gaussian mode
l	–	–	Azimuthal index of the Laguerre-Gaussian mode
dipole_type	electric or magnetic	–
envelope	Temporal envelope type (plane or gauss)	–

Grid

Required keys are:

• modestr

  Mode of grid creation (dynamic or static).

Keys for static mode:

• box_xyztuple of float

  Box size for the spatial grid.

• Nxyztuple of int

  Number of grid points along each spatial dimension.

• Ntint

  Number of temporal points.

• box_tfloat or tuple of float

  Time duration or start and end times for the temporal grid.

Keys for dynamic mode:

• collision_geometrystr

  Specifies the collision geometry (‘x’, ‘y’, ‘z’).

• transverse_factorfloat

  Factor to scale the transverse size.

• longitudinal_factorfloat

  Factor to scale the longitudinal size.

• time_factorfloat

  Factor to scale the time duration.

• spatial_resolutionfloat or list of float, optional

  Controls the spatial resolution.

• time_resolutionfloat, optional

  Controls the temporal resolution.

• ignore_idxlist of int, optional

  Indices of fields to ignore for dynamic grid creation.

Integrator (optional)

Keys:

• type: str

  vacuum_emission (calculate the total vacuum emission amplitude) or vacuum_emission_channels (calculate the amplitude linearized in the probe field)

• probe_pump_idx: dict

  Indices of probe and pump fields.

  • probe: list of int

    Indices of the probe field, by default [0].

  • pump: list of int

    Indices of the pump field, by default [1].

Performance (optional)

Keys:

• precision: str

  Numerical precision for calculations: float32 or (by default) float64.

• nthreads: int

  Number of threads to use for numexpr library, by default all available CPUs.

• pyfftw_threads: int

  Number of threads to use for pyfftw library, by default equal to nthreads.

• test_run: bool

  Whether to do a test run to estimate the resources for the full calculation.

• test_timesteps: int

  Number of timesteps for a test run, by default 5.

• use_wisdom: bool

  Whether to use existing wisdom file for pyfftw planning.

Postprocessing (optional)

This section is relevant only when mode is postprocess or simulation_postprocess. Relevant keys for the polarization-insensitive signals:

• calculate_xyz_backgroundbool, optional

  Whether to calculate the background spectra on Cartesian grid, by default False.

• bgr_idxint, optional

  Index of the background field, by default None.

• calculate_sphericalbool, optional

  Whether to calculate the spectra on spherical grid, by default False.

• spherical_paramsdict, optional

  Parameters for the spherical grid, by default None.

• calculate_discerniblebool, optional

  Whether to calculate the discernible signal, by default False.

• discernibilitystr, optional

  Type of discernibility, (by default) angular or spectral.

Relevant keys for the polarization-sensitive signals:

• perp_field_idxint, optional

  Index of the perpendicular field, by default 1.

• perp_typestr, optional

  Type of perpendicular polarization, optical_axis or local_axis, by default None.

• calculate_sphericalbool, optional

  Whether to calculate the spectra on spherical grid, by default False.

• spherical_paramsdict, optional

  Parameters for the spherical grid, by default None.

• stokesbool, optional

  Whether to calculate Stokes parameters, by default False.

Cluster_params (for quvac-simulation-parallel)

Keys:

• n_jobs: int

  Number of jobs to parallelize between, by default 2.

• max_jobs: int

  Maximal number of jobs to submit simultaneously, by default equal to n_jobs.

• cluster: str,

  Where perform calculations, local or slurm.

• sbatch_params: dict

  Submission parameters for a single job. Possible keys: slurm_partition, cpus_per_task, slurm_mem, timeout_min. By default, quvac.config.DEFAULT_SUBMITIT_PARAMS.

Variables (for quvac-gridscan)

Keys:

• create_grids: bool

  Flag to create grids given [start, end, n_steps].

• fields: dict

  Parameters over which to perform grid scan.

• cluster: dict

  • cluster: str

    local or slurm.

  • max_parallel_jobs: int

    Maximal number of submitted jobs in parallel.

  • sbatch_params: dict

    Submission parameters for a single job.

Optimization (for quvac-optimization)

Keys:

• name: str

  Optimization name.

• parameters: dict

  Optimized parameters given as lists [start, end].

• energy_fields: dict

  Fields participating in the energy optimization (to check that the fixed budget is not violated):

  • fields: list of int

    Fields for which the fixed energy budget constraint should be satisfied.

  • optimized_fields: list of int

    Fields being optimized.

• scales: dict

  Scales for optimized parameters. For instance, parameter could be the duration with bounds [20,50] and the provided scale 1e-15 corresponding to femtoseconds.

• cluster: dict

  Submission parameters for a single job.

• n_trials: int

  Number of trials to perform.

• objectives: list of [str, bool]

  Objective functions, for each function specify its name and whether to minimize it. For instance, for the total discernible signal objective funtion corresponds to [['N_disc', False]].

• objectives_params: dict

  Objective parameters:

  • detectors: dict or list of dicts

    Detector parameters (phi0, theta0 for the center of detector, dphi, dtheta for its size).

• track_metrics: list of str

  Additional metrics to track.

• parameter_constraints: list of str

  Optimized parameter constraints, for example a + b + c <= 1.

• gs_params: dict

  Generation strategy parameters:

  • num_random_trials: int

    Number of random trials to initialize Gaussian process.