pytc.ansatz.det

Functions

_build_slater_and_inv	Compute slogdet + inverse for both spin channels.
_einsum_strings	Return (val_str, grad_str) einsum patterns.
_split_spin	Split AO array into alpha/beta along the electron axis.
compute_det_ratio_from_row	Compute det(S')/det(S) for a rank-1 row update.
compute_new_row	Compute new Slater row, gradient row, and Laplacian row for one electron.
eval_det_grad	Compute gradients only.
eval_det_laplacian	Compute laplacians only (and values/grads as needed).
eval_det_matrix	Compute Slater matrices for given coordinates.
eval_det_value	Compute determinant values and update walker.
eval_det_value_and_grad	Compute determinant values, gradients, and laplacians.
eval_single_electron_ao	Evaluate AOs (value, gradient, laplacian) for a single electron position.
grad	Compute gradients only.
laplacian	Compute laplacians only (and values/grads as needed).
matrix	Compute Slater matrices for given coordinates.
rank1_update_one_electron	Rank-1 update of determinant quantities after a single-electron move.
update_inverse_sherman_morrison	Update the inverse matrix via Sherman-Morrison after a rank-1 row update.
value	Compute determinant values and update walker.
value_and_grad	Compute determinant values, gradients, and laplacians.