Configuration#
Configuration#
This module contains the configuration classes for the dxtb.Calculator.
For simplicity, all options can be passed to the Calculator in a
simple dictionary, from which the Config object is
created.
import torch
import dxtb
numbers = torch.tensor([3, 1])
opts = {"maxiter": 100}
calc = dxtb.Calculator(numbers, dxtb.GFN1_XTB, opts=opts)
The Calculator stores the configuration in the
opts attribute.
All options can be accessed and modified directly using the attribute.
Note that the options are passed to separate configuration classes within the
main configuration class. The maximum number of SCF iterations is passed to the
ConfigSCF and can be accessed as follows:
print(calc.opts.scf.maxiter)
For all available options, see the documentation of the configuration classes.
The defaults for the configuration classes can be found there. Additionally,
the defaults are stored in defaults.
Verbosity#
The only option that is not passed to a configuration class is the verbosity
level. This option is passed directly to the OutputHandler.
The default verbosity level is set to 5. The minimum verbosity level is 0, which corresponds to no output. The maximum verbosity level is 10.
For all available keywords and settings, see here.