pyscivr.coordinates.scan module

1D scan.

pyscivr.coordinates.scan.rigid_scan_1d(coord_all, grid, scan_idx, *, max_iter_newton=20, tol_newton=1e-12, ds_min=0.0001)[source]

Generate Cartesian structures by scanning a single internal coordinate while keeping the others fixed.

Parameters:

  • coord_all (InternalCoordinates) – InternalCoordinates for the full system. It must define 3N coordinates.

  • grid (ArrayLike) – 1D ascending array of target values for the scanned coordinate.

  • scan_idx (int) – Index of the scanned coordinate in coord_all.

  • max_iter_newton (int) – Maximum number of iterations for Newton’s method.

  • tol_newton (float) – Tolerance for convergence in Newton’s method.

  • ds_min (float) – Minimum step size for the scan.

Returns:

(len(grid), N, 3) Cartesian coordinates for the scanned structures.

Return type:

NDArray[np.float64]