Predefinded Parametrizations

Parametrization: GFN1-xTB

This module provides the GFN1-xTB parametrization. The parametrization is stored in a TOML file and loaded lazily.

Example

from dxtb._src.param.gfn1 import GFN1_XTB
#from dxtb import GFN1_XTB  # also available from the top-level package

# Check if the parameters are initially loaded
print(GFN1_XTB._loaded is None)  # Expected output: True

# Access the metadata to trigger loading
m = GFN1_XTB.meta

# Verify that the parameters are now loaded
print(GFN1_XTB._loaded is None)  # Expected output: False

Parametrization: GFN2-xTB

This module provides the GFN2-xTB parametrization. The parametrization is stored in a TOML file and loaded lazily.

Example

from dxtb._src.param.gfn2 import GFN2_XTB
#from dxtb import GFN2_XTB  # also available from the top-level package

# Initially, the parameters are not loaded
print(GFN2_XTB._loaded is None)  # Expected output: True

# Access the metadata to trigger loading
m = GFN2_XTB.meta

# Now, the parameters should be loaded
print(GFN2_XTB._loaded is None)  # Expected output: False