tfep.utils.math

Math utility functions to manipulate coordinates.

Functions

batch_autograd_jacobian(x, y, **grad_kwargs)	Compute the batch jacobian of y w.r.t.
batch_autograd_log_abs_det_J(x, y, **grad_kwargs)	Compute the batch log(abs(det(J))) of y w.r.t.
batchwise_dot(x1, x2[, keepdim])	Batchwise dot product between two batches of tensors.
batchwise_outer(x1, x2)	Batchwise outer product.
cov(x[, ddof, dim_sample, inplace, return_mean])	Return the covariance matrix of the data.