| | """Routines for numerical differentiation.""" |
| | import functools |
| | import numpy as np |
| | from numpy.linalg import norm |
| |
|
| | from scipy.sparse.linalg import LinearOperator |
| | from ..sparse import issparse, csc_matrix, csr_matrix, coo_matrix, find |
| | from ._group_columns import group_dense, group_sparse |
| | from scipy._lib._array_api import atleast_nd, array_namespace |
| |
|
| |
|
| | def _adjust_scheme_to_bounds(x0, h, num_steps, scheme, lb, ub): |
| | """Adjust final difference scheme to the presence of bounds. |
| | |
| | Parameters |
| | ---------- |
| | x0 : ndarray, shape (n,) |
| | Point at which we wish to estimate derivative. |
| | h : ndarray, shape (n,) |
| | Desired absolute finite difference steps. |
| | num_steps : int |
| | Number of `h` steps in one direction required to implement finite |
| | difference scheme. For example, 2 means that we need to evaluate |
| | f(x0 + 2 * h) or f(x0 - 2 * h) |
| | scheme : {'1-sided', '2-sided'} |
| | Whether steps in one or both directions are required. In other |
| | words '1-sided' applies to forward and backward schemes, '2-sided' |
| | applies to center schemes. |
| | lb : ndarray, shape (n,) |
| | Lower bounds on independent variables. |
| | ub : ndarray, shape (n,) |
| | Upper bounds on independent variables. |
| | |
| | Returns |
| | ------- |
| | h_adjusted : ndarray, shape (n,) |
| | Adjusted absolute step sizes. Step size decreases only if a sign flip |
| | or switching to one-sided scheme doesn't allow to take a full step. |
| | use_one_sided : ndarray of bool, shape (n,) |
| | Whether to switch to one-sided scheme. Informative only for |
| | ``scheme='2-sided'``. |
| | """ |
| | if scheme == '1-sided': |
| | use_one_sided = np.ones_like(h, dtype=bool) |
| | elif scheme == '2-sided': |
| | h = np.abs(h) |
| | use_one_sided = np.zeros_like(h, dtype=bool) |
| | else: |
| | raise ValueError("`scheme` must be '1-sided' or '2-sided'.") |
| |
|
| | if np.all((lb == -np.inf) & (ub == np.inf)): |
| | return h, use_one_sided |
| |
|
| | h_total = h * num_steps |
| | h_adjusted = h.copy() |
| |
|
| | lower_dist = x0 - lb |
| | upper_dist = ub - x0 |
| |
|
| | if scheme == '1-sided': |
| | x = x0 + h_total |
| | violated = (x < lb) | (x > ub) |
| | fitting = np.abs(h_total) <= np.maximum(lower_dist, upper_dist) |
| | h_adjusted[violated & fitting] *= -1 |
| |
|
| | forward = (upper_dist >= lower_dist) & ~fitting |
| | h_adjusted[forward] = upper_dist[forward] / num_steps |
| | backward = (upper_dist < lower_dist) & ~fitting |
| | h_adjusted[backward] = -lower_dist[backward] / num_steps |
| | elif scheme == '2-sided': |
| | central = (lower_dist >= h_total) & (upper_dist >= h_total) |
| |
|
| | forward = (upper_dist >= lower_dist) & ~central |
| | h_adjusted[forward] = np.minimum( |
| | h[forward], 0.5 * upper_dist[forward] / num_steps) |
| | use_one_sided[forward] = True |
| |
|
| | backward = (upper_dist < lower_dist) & ~central |
| | h_adjusted[backward] = -np.minimum( |
| | h[backward], 0.5 * lower_dist[backward] / num_steps) |
| | use_one_sided[backward] = True |
| |
|
| | min_dist = np.minimum(upper_dist, lower_dist) / num_steps |
| | adjusted_central = (~central & (np.abs(h_adjusted) <= min_dist)) |
| | h_adjusted[adjusted_central] = min_dist[adjusted_central] |
| | use_one_sided[adjusted_central] = False |
| |
|
| | return h_adjusted, use_one_sided |
| |
|
| |
|
| | @functools.lru_cache |
| | def _eps_for_method(x0_dtype, f0_dtype, method): |
| | """ |
| | Calculates relative EPS step to use for a given data type |
| | and numdiff step method. |
| | |
| | Progressively smaller steps are used for larger floating point types. |
| | |
| | Parameters |
| | ---------- |
| | f0_dtype: np.dtype |
| | dtype of function evaluation |
| | |
| | x0_dtype: np.dtype |
| | dtype of parameter vector |
| | |
| | method: {'2-point', '3-point', 'cs'} |
| | |
| | Returns |
| | ------- |
| | EPS: float |
| | relative step size. May be np.float16, np.float32, np.float64 |
| | |
| | Notes |
| | ----- |
| | The default relative step will be np.float64. However, if x0 or f0 are |
| | smaller floating point types (np.float16, np.float32), then the smallest |
| | floating point type is chosen. |
| | """ |
| | |
| | EPS = np.finfo(np.float64).eps |
| |
|
| | x0_is_fp = False |
| | if np.issubdtype(x0_dtype, np.inexact): |
| | |
| | EPS = np.finfo(x0_dtype).eps |
| | x0_itemsize = np.dtype(x0_dtype).itemsize |
| | x0_is_fp = True |
| |
|
| | if np.issubdtype(f0_dtype, np.inexact): |
| | f0_itemsize = np.dtype(f0_dtype).itemsize |
| | |
| | if x0_is_fp and f0_itemsize < x0_itemsize: |
| | EPS = np.finfo(f0_dtype).eps |
| |
|
| | if method in ["2-point", "cs"]: |
| | return EPS**0.5 |
| | elif method in ["3-point"]: |
| | return EPS**(1/3) |
| | else: |
| | raise RuntimeError("Unknown step method, should be one of " |
| | "{'2-point', '3-point', 'cs'}") |
| |
|
| |
|
| | def _compute_absolute_step(rel_step, x0, f0, method): |
| | """ |
| | Computes an absolute step from a relative step for finite difference |
| | calculation. |
| | |
| | Parameters |
| | ---------- |
| | rel_step: None or array-like |
| | Relative step for the finite difference calculation |
| | x0 : np.ndarray |
| | Parameter vector |
| | f0 : np.ndarray or scalar |
| | method : {'2-point', '3-point', 'cs'} |
| | |
| | Returns |
| | ------- |
| | h : float |
| | The absolute step size |
| | |
| | Notes |
| | ----- |
| | `h` will always be np.float64. However, if `x0` or `f0` are |
| | smaller floating point dtypes (e.g. np.float32), then the absolute |
| | step size will be calculated from the smallest floating point size. |
| | """ |
| | |
| | |
| | sign_x0 = (x0 >= 0).astype(float) * 2 - 1 |
| |
|
| | rstep = _eps_for_method(x0.dtype, f0.dtype, method) |
| |
|
| | if rel_step is None: |
| | abs_step = rstep * sign_x0 * np.maximum(1.0, np.abs(x0)) |
| | else: |
| | |
| | |
| | |
| | abs_step = rel_step * sign_x0 * np.abs(x0) |
| |
|
| | |
| | |
| | dx = ((x0 + abs_step) - x0) |
| | abs_step = np.where(dx == 0, |
| | rstep * sign_x0 * np.maximum(1.0, np.abs(x0)), |
| | abs_step) |
| |
|
| | return abs_step |
| |
|
| |
|
| | def _prepare_bounds(bounds, x0): |
| | """ |
| | Prepares new-style bounds from a two-tuple specifying the lower and upper |
| | limits for values in x0. If a value is not bound then the lower/upper bound |
| | will be expected to be -np.inf/np.inf. |
| | |
| | Examples |
| | -------- |
| | >>> _prepare_bounds([(0, 1, 2), (1, 2, np.inf)], [0.5, 1.5, 2.5]) |
| | (array([0., 1., 2.]), array([ 1., 2., inf])) |
| | """ |
| | lb, ub = (np.asarray(b, dtype=float) for b in bounds) |
| | if lb.ndim == 0: |
| | lb = np.resize(lb, x0.shape) |
| |
|
| | if ub.ndim == 0: |
| | ub = np.resize(ub, x0.shape) |
| |
|
| | return lb, ub |
| |
|
| |
|
| | def group_columns(A, order=0): |
| | """Group columns of a 2-D matrix for sparse finite differencing [1]_. |
| | |
| | Two columns are in the same group if in each row at least one of them |
| | has zero. A greedy sequential algorithm is used to construct groups. |
| | |
| | Parameters |
| | ---------- |
| | A : array_like or sparse matrix, shape (m, n) |
| | Matrix of which to group columns. |
| | order : int, iterable of int with shape (n,) or None |
| | Permutation array which defines the order of columns enumeration. |
| | If int or None, a random permutation is used with `order` used as |
| | a random seed. Default is 0, that is use a random permutation but |
| | guarantee repeatability. |
| | |
| | Returns |
| | ------- |
| | groups : ndarray of int, shape (n,) |
| | Contains values from 0 to n_groups-1, where n_groups is the number |
| | of found groups. Each value ``groups[i]`` is an index of a group to |
| | which ith column assigned. The procedure was helpful only if |
| | n_groups is significantly less than n. |
| | |
| | References |
| | ---------- |
| | .. [1] A. Curtis, M. J. D. Powell, and J. Reid, "On the estimation of |
| | sparse Jacobian matrices", Journal of the Institute of Mathematics |
| | and its Applications, 13 (1974), pp. 117-120. |
| | """ |
| | if issparse(A): |
| | A = csc_matrix(A) |
| | else: |
| | A = np.atleast_2d(A) |
| | A = (A != 0).astype(np.int32) |
| |
|
| | if A.ndim != 2: |
| | raise ValueError("`A` must be 2-dimensional.") |
| |
|
| | m, n = A.shape |
| |
|
| | if order is None or np.isscalar(order): |
| | rng = np.random.RandomState(order) |
| | order = rng.permutation(n) |
| | else: |
| | order = np.asarray(order) |
| | if order.shape != (n,): |
| | raise ValueError("`order` has incorrect shape.") |
| |
|
| | A = A[:, order] |
| |
|
| | if issparse(A): |
| | groups = group_sparse(m, n, A.indices, A.indptr) |
| | else: |
| | groups = group_dense(m, n, A) |
| |
|
| | groups[order] = groups.copy() |
| |
|
| | return groups |
| |
|
| |
|
| | def approx_derivative(fun, x0, method='3-point', rel_step=None, abs_step=None, |
| | f0=None, bounds=(-np.inf, np.inf), sparsity=None, |
| | as_linear_operator=False, args=(), kwargs={}): |
| | """Compute finite difference approximation of the derivatives of a |
| | vector-valued function. |
| | |
| | If a function maps from R^n to R^m, its derivatives form m-by-n matrix |
| | called the Jacobian, where an element (i, j) is a partial derivative of |
| | f[i] with respect to x[j]. |
| | |
| | Parameters |
| | ---------- |
| | fun : callable |
| | Function of which to estimate the derivatives. The argument x |
| | passed to this function is ndarray of shape (n,) (never a scalar |
| | even if n=1). It must return 1-D array_like of shape (m,) or a scalar. |
| | x0 : array_like of shape (n,) or float |
| | Point at which to estimate the derivatives. Float will be converted |
| | to a 1-D array. |
| | method : {'3-point', '2-point', 'cs'}, optional |
| | Finite difference method to use: |
| | - '2-point' - use the first order accuracy forward or backward |
| | difference. |
| | - '3-point' - use central difference in interior points and the |
| | second order accuracy forward or backward difference |
| | near the boundary. |
| | - 'cs' - use a complex-step finite difference scheme. This assumes |
| | that the user function is real-valued and can be |
| | analytically continued to the complex plane. Otherwise, |
| | produces bogus results. |
| | rel_step : None or array_like, optional |
| | Relative step size to use. If None (default) the absolute step size is |
| | computed as ``h = rel_step * sign(x0) * max(1, abs(x0))``, with |
| | `rel_step` being selected automatically, see Notes. Otherwise |
| | ``h = rel_step * sign(x0) * abs(x0)``. For ``method='3-point'`` the |
| | sign of `h` is ignored. The calculated step size is possibly adjusted |
| | to fit into the bounds. |
| | abs_step : array_like, optional |
| | Absolute step size to use, possibly adjusted to fit into the bounds. |
| | For ``method='3-point'`` the sign of `abs_step` is ignored. By default |
| | relative steps are used, only if ``abs_step is not None`` are absolute |
| | steps used. |
| | f0 : None or array_like, optional |
| | If not None it is assumed to be equal to ``fun(x0)``, in this case |
| | the ``fun(x0)`` is not called. Default is None. |
| | bounds : tuple of array_like, optional |
| | Lower and upper bounds on independent variables. Defaults to no bounds. |
| | Each bound must match the size of `x0` or be a scalar, in the latter |
| | case the bound will be the same for all variables. Use it to limit the |
| | range of function evaluation. Bounds checking is not implemented |
| | when `as_linear_operator` is True. |
| | sparsity : {None, array_like, sparse matrix, 2-tuple}, optional |
| | Defines a sparsity structure of the Jacobian matrix. If the Jacobian |
| | matrix is known to have only few non-zero elements in each row, then |
| | it's possible to estimate its several columns by a single function |
| | evaluation [3]_. To perform such economic computations two ingredients |
| | are required: |
| | |
| | * structure : array_like or sparse matrix of shape (m, n). A zero |
| | element means that a corresponding element of the Jacobian |
| | identically equals to zero. |
| | * groups : array_like of shape (n,). A column grouping for a given |
| | sparsity structure, use `group_columns` to obtain it. |
| | |
| | A single array or a sparse matrix is interpreted as a sparsity |
| | structure, and groups are computed inside the function. A tuple is |
| | interpreted as (structure, groups). If None (default), a standard |
| | dense differencing will be used. |
| | |
| | Note, that sparse differencing makes sense only for large Jacobian |
| | matrices where each row contains few non-zero elements. |
| | as_linear_operator : bool, optional |
| | When True the function returns an `scipy.sparse.linalg.LinearOperator`. |
| | Otherwise it returns a dense array or a sparse matrix depending on |
| | `sparsity`. The linear operator provides an efficient way of computing |
| | ``J.dot(p)`` for any vector ``p`` of shape (n,), but does not allow |
| | direct access to individual elements of the matrix. By default |
| | `as_linear_operator` is False. |
| | args, kwargs : tuple and dict, optional |
| | Additional arguments passed to `fun`. Both empty by default. |
| | The calling signature is ``fun(x, *args, **kwargs)``. |
| | |
| | Returns |
| | ------- |
| | J : {ndarray, sparse matrix, LinearOperator} |
| | Finite difference approximation of the Jacobian matrix. |
| | If `as_linear_operator` is True returns a LinearOperator |
| | with shape (m, n). Otherwise it returns a dense array or sparse |
| | matrix depending on how `sparsity` is defined. If `sparsity` |
| | is None then a ndarray with shape (m, n) is returned. If |
| | `sparsity` is not None returns a csr_matrix with shape (m, n). |
| | For sparse matrices and linear operators it is always returned as |
| | a 2-D structure, for ndarrays, if m=1 it is returned |
| | as a 1-D gradient array with shape (n,). |
| | |
| | See Also |
| | -------- |
| | check_derivative : Check correctness of a function computing derivatives. |
| | |
| | Notes |
| | ----- |
| | If `rel_step` is not provided, it assigned as ``EPS**(1/s)``, where EPS is |
| | determined from the smallest floating point dtype of `x0` or `fun(x0)`, |
| | ``np.finfo(x0.dtype).eps``, s=2 for '2-point' method and |
| | s=3 for '3-point' method. Such relative step approximately minimizes a sum |
| | of truncation and round-off errors, see [1]_. Relative steps are used by |
| | default. However, absolute steps are used when ``abs_step is not None``. |
| | If any of the absolute or relative steps produces an indistinguishable |
| | difference from the original `x0`, ``(x0 + dx) - x0 == 0``, then a |
| | automatic step size is substituted for that particular entry. |
| | |
| | A finite difference scheme for '3-point' method is selected automatically. |
| | The well-known central difference scheme is used for points sufficiently |
| | far from the boundary, and 3-point forward or backward scheme is used for |
| | points near the boundary. Both schemes have the second-order accuracy in |
| | terms of Taylor expansion. Refer to [2]_ for the formulas of 3-point |
| | forward and backward difference schemes. |
| | |
| | For dense differencing when m=1 Jacobian is returned with a shape (n,), |
| | on the other hand when n=1 Jacobian is returned with a shape (m, 1). |
| | Our motivation is the following: a) It handles a case of gradient |
| | computation (m=1) in a conventional way. b) It clearly separates these two |
| | different cases. b) In all cases np.atleast_2d can be called to get 2-D |
| | Jacobian with correct dimensions. |
| | |
| | References |
| | ---------- |
| | .. [1] W. H. Press et. al. "Numerical Recipes. The Art of Scientific |
| | Computing. 3rd edition", sec. 5.7. |
| | |
| | .. [2] A. Curtis, M. J. D. Powell, and J. Reid, "On the estimation of |
| | sparse Jacobian matrices", Journal of the Institute of Mathematics |
| | and its Applications, 13 (1974), pp. 117-120. |
| | |
| | .. [3] B. Fornberg, "Generation of Finite Difference Formulas on |
| | Arbitrarily Spaced Grids", Mathematics of Computation 51, 1988. |
| | |
| | Examples |
| | -------- |
| | >>> import numpy as np |
| | >>> from scipy.optimize._numdiff import approx_derivative |
| | >>> |
| | >>> def f(x, c1, c2): |
| | ... return np.array([x[0] * np.sin(c1 * x[1]), |
| | ... x[0] * np.cos(c2 * x[1])]) |
| | ... |
| | >>> x0 = np.array([1.0, 0.5 * np.pi]) |
| | >>> approx_derivative(f, x0, args=(1, 2)) |
| | array([[ 1., 0.], |
| | [-1., 0.]]) |
| | |
| | Bounds can be used to limit the region of function evaluation. |
| | In the example below we compute left and right derivative at point 1.0. |
| | |
| | >>> def g(x): |
| | ... return x**2 if x >= 1 else x |
| | ... |
| | >>> x0 = 1.0 |
| | >>> approx_derivative(g, x0, bounds=(-np.inf, 1.0)) |
| | array([ 1.]) |
| | >>> approx_derivative(g, x0, bounds=(1.0, np.inf)) |
| | array([ 2.]) |
| | """ |
| | if method not in ['2-point', '3-point', 'cs']: |
| | raise ValueError("Unknown method '%s'. " % method) |
| |
|
| | xp = array_namespace(x0) |
| | _x = atleast_nd(x0, ndim=1, xp=xp) |
| | _dtype = xp.float64 |
| | if xp.isdtype(_x.dtype, "real floating"): |
| | _dtype = _x.dtype |
| |
|
| | |
| | x0 = xp.astype(_x, _dtype) |
| |
|
| | if x0.ndim > 1: |
| | raise ValueError("`x0` must have at most 1 dimension.") |
| |
|
| | lb, ub = _prepare_bounds(bounds, x0) |
| |
|
| | if lb.shape != x0.shape or ub.shape != x0.shape: |
| | raise ValueError("Inconsistent shapes between bounds and `x0`.") |
| |
|
| | if as_linear_operator and not (np.all(np.isinf(lb)) |
| | and np.all(np.isinf(ub))): |
| | raise ValueError("Bounds not supported when " |
| | "`as_linear_operator` is True.") |
| |
|
| | def fun_wrapped(x): |
| | |
| | |
| | if xp.isdtype(x.dtype, "real floating"): |
| | x = xp.astype(x, x0.dtype) |
| |
|
| | f = np.atleast_1d(fun(x, *args, **kwargs)) |
| | if f.ndim > 1: |
| | raise RuntimeError("`fun` return value has " |
| | "more than 1 dimension.") |
| | return f |
| |
|
| | if f0 is None: |
| | f0 = fun_wrapped(x0) |
| | else: |
| | f0 = np.atleast_1d(f0) |
| | if f0.ndim > 1: |
| | raise ValueError("`f0` passed has more than 1 dimension.") |
| |
|
| | if np.any((x0 < lb) | (x0 > ub)): |
| | raise ValueError("`x0` violates bound constraints.") |
| |
|
| | if as_linear_operator: |
| | if rel_step is None: |
| | rel_step = _eps_for_method(x0.dtype, f0.dtype, method) |
| |
|
| | return _linear_operator_difference(fun_wrapped, x0, |
| | f0, rel_step, method) |
| | else: |
| | |
| | if abs_step is None: |
| | h = _compute_absolute_step(rel_step, x0, f0, method) |
| | else: |
| | |
| | sign_x0 = (x0 >= 0).astype(float) * 2 - 1 |
| | h = abs_step |
| |
|
| | |
| | |
| | dx = ((x0 + h) - x0) |
| | h = np.where(dx == 0, |
| | _eps_for_method(x0.dtype, f0.dtype, method) * |
| | sign_x0 * np.maximum(1.0, np.abs(x0)), |
| | h) |
| |
|
| | if method == '2-point': |
| | h, use_one_sided = _adjust_scheme_to_bounds( |
| | x0, h, 1, '1-sided', lb, ub) |
| | elif method == '3-point': |
| | h, use_one_sided = _adjust_scheme_to_bounds( |
| | x0, h, 1, '2-sided', lb, ub) |
| | elif method == 'cs': |
| | use_one_sided = False |
| |
|
| | if sparsity is None: |
| | return _dense_difference(fun_wrapped, x0, f0, h, |
| | use_one_sided, method) |
| | else: |
| | if not issparse(sparsity) and len(sparsity) == 2: |
| | structure, groups = sparsity |
| | else: |
| | structure = sparsity |
| | groups = group_columns(sparsity) |
| |
|
| | if issparse(structure): |
| | structure = csc_matrix(structure) |
| | else: |
| | structure = np.atleast_2d(structure) |
| |
|
| | groups = np.atleast_1d(groups) |
| | return _sparse_difference(fun_wrapped, x0, f0, h, |
| | use_one_sided, structure, |
| | groups, method) |
| |
|
| |
|
| | def _linear_operator_difference(fun, x0, f0, h, method): |
| | m = f0.size |
| | n = x0.size |
| |
|
| | if method == '2-point': |
| | def matvec(p): |
| | if np.array_equal(p, np.zeros_like(p)): |
| | return np.zeros(m) |
| | dx = h / norm(p) |
| | x = x0 + dx*p |
| | df = fun(x) - f0 |
| | return df / dx |
| |
|
| | elif method == '3-point': |
| | def matvec(p): |
| | if np.array_equal(p, np.zeros_like(p)): |
| | return np.zeros(m) |
| | dx = 2*h / norm(p) |
| | x1 = x0 - (dx/2)*p |
| | x2 = x0 + (dx/2)*p |
| | f1 = fun(x1) |
| | f2 = fun(x2) |
| | df = f2 - f1 |
| | return df / dx |
| |
|
| | elif method == 'cs': |
| | def matvec(p): |
| | if np.array_equal(p, np.zeros_like(p)): |
| | return np.zeros(m) |
| | dx = h / norm(p) |
| | x = x0 + dx*p*1.j |
| | f1 = fun(x) |
| | df = f1.imag |
| | return df / dx |
| |
|
| | else: |
| | raise RuntimeError("Never be here.") |
| |
|
| | return LinearOperator((m, n), matvec) |
| |
|
| |
|
| | def _dense_difference(fun, x0, f0, h, use_one_sided, method): |
| | m = f0.size |
| | n = x0.size |
| | J_transposed = np.empty((n, m)) |
| | x1 = x0.copy() |
| | x2 = x0.copy() |
| | xc = x0.astype(complex, copy=True) |
| |
|
| | for i in range(h.size): |
| | if method == '2-point': |
| | x1[i] += h[i] |
| | dx = x1[i] - x0[i] |
| | df = fun(x1) - f0 |
| | elif method == '3-point' and use_one_sided[i]: |
| | x1[i] += h[i] |
| | x2[i] += 2 * h[i] |
| | dx = x2[i] - x0[i] |
| | f1 = fun(x1) |
| | f2 = fun(x2) |
| | df = -3.0 * f0 + 4 * f1 - f2 |
| | elif method == '3-point' and not use_one_sided[i]: |
| | x1[i] -= h[i] |
| | x2[i] += h[i] |
| | dx = x2[i] - x1[i] |
| | f1 = fun(x1) |
| | f2 = fun(x2) |
| | df = f2 - f1 |
| | elif method == 'cs': |
| | xc[i] += h[i] * 1.j |
| | f1 = fun(xc) |
| | df = f1.imag |
| | dx = h[i] |
| | else: |
| | raise RuntimeError("Never be here.") |
| |
|
| | J_transposed[i] = df / dx |
| | x1[i] = x2[i] = xc[i] = x0[i] |
| |
|
| | if m == 1: |
| | J_transposed = np.ravel(J_transposed) |
| |
|
| | return J_transposed.T |
| |
|
| |
|
| | def _sparse_difference(fun, x0, f0, h, use_one_sided, |
| | structure, groups, method): |
| | m = f0.size |
| | n = x0.size |
| | row_indices = [] |
| | col_indices = [] |
| | fractions = [] |
| |
|
| | n_groups = np.max(groups) + 1 |
| | for group in range(n_groups): |
| | |
| | e = np.equal(group, groups) |
| | h_vec = h * e |
| | if method == '2-point': |
| | x = x0 + h_vec |
| | dx = x - x0 |
| | df = fun(x) - f0 |
| | |
| | |
| | cols, = np.nonzero(e) |
| | |
| | i, j, _ = find(structure[:, cols]) |
| | |
| | j = cols[j] |
| | elif method == '3-point': |
| | |
| | |
| | x1 = x0.copy() |
| | x2 = x0.copy() |
| |
|
| | mask_1 = use_one_sided & e |
| | x1[mask_1] += h_vec[mask_1] |
| | x2[mask_1] += 2 * h_vec[mask_1] |
| |
|
| | mask_2 = ~use_one_sided & e |
| | x1[mask_2] -= h_vec[mask_2] |
| | x2[mask_2] += h_vec[mask_2] |
| |
|
| | dx = np.zeros(n) |
| | dx[mask_1] = x2[mask_1] - x0[mask_1] |
| | dx[mask_2] = x2[mask_2] - x1[mask_2] |
| |
|
| | f1 = fun(x1) |
| | f2 = fun(x2) |
| |
|
| | cols, = np.nonzero(e) |
| | i, j, _ = find(structure[:, cols]) |
| | j = cols[j] |
| |
|
| | mask = use_one_sided[j] |
| | df = np.empty(m) |
| |
|
| | rows = i[mask] |
| | df[rows] = -3 * f0[rows] + 4 * f1[rows] - f2[rows] |
| |
|
| | rows = i[~mask] |
| | df[rows] = f2[rows] - f1[rows] |
| | elif method == 'cs': |
| | f1 = fun(x0 + h_vec*1.j) |
| | df = f1.imag |
| | dx = h_vec |
| | cols, = np.nonzero(e) |
| | i, j, _ = find(structure[:, cols]) |
| | j = cols[j] |
| | else: |
| | raise ValueError("Never be here.") |
| |
|
| | |
| | |
| | row_indices.append(i) |
| | col_indices.append(j) |
| | fractions.append(df[i] / dx[j]) |
| |
|
| | row_indices = np.hstack(row_indices) |
| | col_indices = np.hstack(col_indices) |
| | fractions = np.hstack(fractions) |
| | J = coo_matrix((fractions, (row_indices, col_indices)), shape=(m, n)) |
| | return csr_matrix(J) |
| |
|
| |
|
| | def check_derivative(fun, jac, x0, bounds=(-np.inf, np.inf), args=(), |
| | kwargs={}): |
| | """Check correctness of a function computing derivatives (Jacobian or |
| | gradient) by comparison with a finite difference approximation. |
| | |
| | Parameters |
| | ---------- |
| | fun : callable |
| | Function of which to estimate the derivatives. The argument x |
| | passed to this function is ndarray of shape (n,) (never a scalar |
| | even if n=1). It must return 1-D array_like of shape (m,) or a scalar. |
| | jac : callable |
| | Function which computes Jacobian matrix of `fun`. It must work with |
| | argument x the same way as `fun`. The return value must be array_like |
| | or sparse matrix with an appropriate shape. |
| | x0 : array_like of shape (n,) or float |
| | Point at which to estimate the derivatives. Float will be converted |
| | to 1-D array. |
| | bounds : 2-tuple of array_like, optional |
| | Lower and upper bounds on independent variables. Defaults to no bounds. |
| | Each bound must match the size of `x0` or be a scalar, in the latter |
| | case the bound will be the same for all variables. Use it to limit the |
| | range of function evaluation. |
| | args, kwargs : tuple and dict, optional |
| | Additional arguments passed to `fun` and `jac`. Both empty by default. |
| | The calling signature is ``fun(x, *args, **kwargs)`` and the same |
| | for `jac`. |
| | |
| | Returns |
| | ------- |
| | accuracy : float |
| | The maximum among all relative errors for elements with absolute values |
| | higher than 1 and absolute errors for elements with absolute values |
| | less or equal than 1. If `accuracy` is on the order of 1e-6 or lower, |
| | then it is likely that your `jac` implementation is correct. |
| | |
| | See Also |
| | -------- |
| | approx_derivative : Compute finite difference approximation of derivative. |
| | |
| | Examples |
| | -------- |
| | >>> import numpy as np |
| | >>> from scipy.optimize._numdiff import check_derivative |
| | >>> |
| | >>> |
| | >>> def f(x, c1, c2): |
| | ... return np.array([x[0] * np.sin(c1 * x[1]), |
| | ... x[0] * np.cos(c2 * x[1])]) |
| | ... |
| | >>> def jac(x, c1, c2): |
| | ... return np.array([ |
| | ... [np.sin(c1 * x[1]), c1 * x[0] * np.cos(c1 * x[1])], |
| | ... [np.cos(c2 * x[1]), -c2 * x[0] * np.sin(c2 * x[1])] |
| | ... ]) |
| | ... |
| | >>> |
| | >>> x0 = np.array([1.0, 0.5 * np.pi]) |
| | >>> check_derivative(f, jac, x0, args=(1, 2)) |
| | 2.4492935982947064e-16 |
| | """ |
| | J_to_test = jac(x0, *args, **kwargs) |
| | if issparse(J_to_test): |
| | J_diff = approx_derivative(fun, x0, bounds=bounds, sparsity=J_to_test, |
| | args=args, kwargs=kwargs) |
| | J_to_test = csr_matrix(J_to_test) |
| | abs_err = J_to_test - J_diff |
| | i, j, abs_err_data = find(abs_err) |
| | J_diff_data = np.asarray(J_diff[i, j]).ravel() |
| | return np.max(np.abs(abs_err_data) / |
| | np.maximum(1, np.abs(J_diff_data))) |
| | else: |
| | J_diff = approx_derivative(fun, x0, bounds=bounds, |
| | args=args, kwargs=kwargs) |
| | abs_err = np.abs(J_to_test - J_diff) |
| | return np.max(abs_err / np.maximum(1, np.abs(J_diff))) |
| |
|