ValGrad¶

class dqc.utils.ValGrad(value: torch.Tensor, grad: Optional[torch.Tensor] = None, lapl: Optional[torch.Tensor] = None, kin: Optional[torch.Tensor] = None)[source]¶

Data structure that contains local information about density profiles.

value¶

Tensors containing the value of the local information.

Type: torch.Tensor

grad¶

If tensor, it represents the gradient of the local information with shape (..., 3) where ... should be the same shape as value.

Type: torch.Tensor or None

lapl¶

If tensor, represents the laplacian value of the local information. It should have the same shape as value.

Type: torch.Tensor or None

kin¶

If tensor, represents the local kinetic energy density. It should have the same shape as value.

Type: torch.Tensor or None