Reference model#
This module defines the reference systems for the D3 model to compute the C6 dispersion coefficients.
- class tad_dftd3.reference.Reference(cn=None, c6=None, device=None, dtype=None)[source]#
Reference systems for the D3 dispersion model
- c6#
C6 coefficients for all pairs of reference systems
- cn#
Coordination numbers for all reference systems
- property device#
The device on which the Reference object resides.
- property dtype#
Floating point dtype used by reference object.
- to(device=None, dtype=None)[source]#
Returns a copy of the Reference instance on the specified device.
This method creates and returns a new copy of the Reference instance on the specified device “
device”.- Parameters:
device (torch.device, optional) – Device to which all associated tensors should be moved.
dtype (torch.dtype, optional) – Floating point type of the tensors.
- Returns:
A copy of the Reference instance placed on the specified device.
- Return type:
Notes
If the Reference instance is already on the desired device self will be returned.
- type(dtype)[source]#
Returns a copy of the Reference instance with specified floating point type. This method creates and returns a new copy of the Reference instance with the specified dtype.
- Parameters:
dtype (torch.dtype) – Floating point type of the tensors.
- Returns:
A copy of the Reference instance with the specified dtype.
- Return type:
Notes
If the Reference instance has already the desired dtype self will be returned.