Config Files

Config files contain all of the information needed to generate a model’s absorption spectrum.

Important

Config files are written in the toml format. As a result, all config files should be named with the .toml extension.

Config files are divided into Tables. Two tables are used:

out: Contains parameters that detail the output of the absorption spectrum. #
model: Contains parameters that detail the model used to generate the absorption spectrum. #

To see sample config files for each model, see the Sample Configs section.

Tables

Config files are divided into tables. Each table contains a set of parameters specific to that table.

For example, a str parameter in the the out table is specified as follows:

out.parameter_name = "parameter_value"

Some parameters have different types, like array, int, float, or bool. These are specified in the same way, but with the appropriate type:

out.array_parameter = [1, 2, 3] # this is an array[int] parameter
out.float_parameter = 4.5 # this is a float parameter
out.bool_parameter = true # this is a bool parameter

`out` Table

These parameters detail the output of the absorption spectrum. They can be used across all models.

All output parameters belong in the out table.

Warning

All output parameters are required.

out.filename: str: Path and name of output file relative to the current working directory. Output csv file will append a “.csv” extension to the filename. Output plot will append a “.png” extension to the filename.

out.data: bool: Whether to output the absorption spectrum data to a csv file. If False, no “.csv” file will be generated.

out.plot: bool: Whether to output the absorption spectrum plot. If False, no “.png” file will be generated.

out.overwrite: bool: Whether to overwrite the output file if it already exists. If False, the program will exit if the output file already exists.

`model` Table

These parameters detail the model used to generate the absorption spectrum. Besides name, these parameters are specific to the model used. See the documentation for the specific model for more information.

All output parameters belong in the model table.

Required Model Parameters

model.name: str: Name of the model to use. The name of each model is listed in the documentation for that model.

all model parameters without default values

These parameters are specific to the model used. Most of a model’s parameters fall in this category. Each value is the same as the parameter name in the model’s documentation.

Optional Model Parameters

all model parameters with default values

These parameters are specific to the model used. Each value is the same as the parameter name in the model’s documentation.

model.start_energy: float: The starting energy for the absorption spectrum in wavenumbers. Defaults to 0.

model.end_energy: The ending energy for the absorption spectrum in wavenumbers. Defaults to 20,000.

model.num_points: The number of points in the absorption spectrum. Defaults to 2,001.

Parameterizing Submodels

Some models have submodels that must be parameterized (such as Stark Model). With these models, the submodel parameter can be specified as a table, like model, that contains the submodel’s parameters. This table must be a subtable of the model table.

For example:

model.submodel_parameter_name.name = "submodel_name"
model.submodel_parameter_name.submodel_parameter = "submodel_parameter_value"

Important

The submodel_parameter_name is the name of the submodel parameter in the model, in the same way that other parameters exactly match the parameter name in the model.

Sample Configs

Each model has a sample config file provided. They are reproduced here, or can be found in the sample configs directory on GitHub.

Two-State Example

two_state.toml

# REQUIRED: output parameters
out.filename = "two_state_output"
out.data = true
out.plot = true
out.overwrite = true

# REQUIRED: model name
model.name = "two_state"

# optional model parameters
model.start_energy = 0
model.end_energy = 20000
model.num_points = 2001

# model-specific parameters
model.temperature_kelvin = 300
model.broadening = 200

model.transfer_integral = 100
model.energy_gap = 8000

model.mode_basis_sets = [20, 200]
model.mode_frequencies = [1200, 100]
model.mode_couplings = [0.7, 2.0]

MLJ Example

mlj.toml

# REQUIRED: output parameters
out.filename = "mlj_output"
out.data = true
out.plot = true
out.overwrite = true

# REQUIRED: model name
model.name = "mlj"

# optional model parameters
model.start_energy = 0
model.end_energy = 20000
model.num_points = 2001

# model-specific parameters
model.temperature_kelvin = 300
model.energy_gap = 8000
model.disorder_meV = 0

model.basis_size = 20

model.mode_frequencies = [1200, 100]
model.mode_couplings = [0.7, 2.0]

Stark Example

stark.toml

# REQUIRED: output parameters
out.filename = "stark_output"
out.data = true
out.plot = true
out.overwrite = true

# REQUIRED: model name
model.name = "stark"

# optional model parameters
model.start_energy = 0
model.end_energy = 20000
model.num_points = 2001

# model-specific parameters
model.positive_field_strength = 0.01
model.positive_field_sum_percent = 0.5

model.field_delta_dipole = 38
model.field_delta_polarizability = 1000

# submodel parameters
model.neutral_submodel.name = "two_state"

model.neutral_submodel.temperature_kelvin = 300
model.neutral_submodel.broadening = 200

model.neutral_submodel.transfer_integral = 100
model.neutral_submodel.energy_gap = 8000

model.neutral_submodel.mode_basis_sets = [20, 200]
model.neutral_submodel.mode_frequencies = [1200, 100]
model.neutral_submodel.mode_couplings = [0.7, 2.0]