Reference model

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

Parameters:
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:

Reference

Parameters:

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:

Reference

Parameters:

dtype (dtype)

Notes

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

c6: Tensor#

C6 coefficients for all pairs of reference systems

cn: Tensor#

Coordination numbers for all reference systems

property device: device#

The device on which the Reference object resides.

property dtype: dtype#

Floating point dtype used by reference object.

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