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)[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)[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) – Device to which all associated tensors should be moved.

Returns

A copy of the Reference instance placed on the specified device.

Return type

Reference

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) – Type of the

Returns

A copy of the Reference instance with the specified dtype.

Return type

Reference

Notes

If the Reference instance has already the desired dtype self will be returned.