Trajectree 0.0.1__py3-none-any.whl → 0.0.2__py3-none-any.whl

trajectree/quimb/quimb/linalg/scipy_linalg.py

@@ -1,293 +0,0 @@
-"""Scipy based linear algebra.
-"""
-import functools
-
-import numpy as np
-import scipy.sparse.linalg as spla
-
-import quimb as qu
-
-
-def maybe_sort_and_project(lk, vk, P, sort=True):
-    if sort:
-        sortinds = np.argsort(lk)
-        lk, vk = lk[sortinds], vk[:, sortinds]
-
-    # map eigenvectors out of subspace
-    if P is not None:
-        vk = P @ vk
-
-    return lk, qu.qarray(vk)
-
-
-def eigs_scipy(
-    A,
-    k,
-    *,
-    B=None,
-    which=None,
-    return_vecs=True,
-    sigma=None,
-    isherm=True,
-    sort=True,
-    P=None,
-    tol=None,
-    backend=None,
-    **eigs_opts,
-):
-    """Returns a few eigenpairs from a possibly sparse hermitian operator
-
-    Parameters
-    ----------
-    A : array_like, sparse_matrix, LinearOperator or quimb.Lazy
-        The operator to solve for.
-    k : int
-        Number of eigenpairs to return
-    B : array_like, sparse_matrix, LinearOperator or quimb.Lazy, optional
-        If given, the RHS operator (which should be positive) defining a
-        generalized eigen problem.
-    which : str, optional
-        where in spectrum to take eigenvalues from (see
-        :func:`scipy.sparse.linalg.eigsh`).
-    return_vecs : bool, optional
-        Whether to return the eigenvectors as well.
-    sigma : float, optional
-        Shift, if targeting interior eigenpairs.
-    isherm : bool, optional
-        Whether ``A`` is hermitian.
-    P : array_like, sparse_matrix, LinearOperator or quimb.Lazy, optional
-        Perform the eigensolve in the subspace defined by this projector.
-    sort : bool, optional
-        Whether to ensure the eigenvalues are sorted in ascending value.
-    backend : None or 'primme', optional
-        Which backend to use.
-    eigs_opts
-        Supplied to :func:`scipy.sparse.linalg.eigsh` or
-        :func:`scipy.sparse.linalg.eigs`.
-
-    Returns
-    -------
-    lk : (k,) array
-        The eigenvalues.
-    vk : (m, k) array
-        Corresponding eigenvectors (if ``return_vecs=True``).
-    """
-    if isinstance(A, qu.Lazy):
-        A = A()
-    if isinstance(B, qu.Lazy):
-        B = B()
-    if isinstance(P, qu.Lazy):
-        P = P()
-
-    # avoid matrix like behaviour
-    if isinstance(A, qu.qarray):
-        A = A.toarray()
-
-    # project into subspace
-    if P is not None:
-        A = qu.dag(P) @ (A @ P)
-
-    # Options that might get passed that scipy doesn't support
-    eigs_opts.pop("EPSType", None)
-
-    # convert certain options for scipy
-    settings = {
-        "k": k,
-        "M": B,
-        "which": (
-            "SA"
-            if (which is None) and (sigma is None)
-            else "LM"
-            if (which is None) and (sigma is not None)
-            # For target using shift-invert scipy requires 'LM' ->
-            else "LM"
-            if ("T" in which.upper()) and (sigma is not None)
-            else which
-        ),
-        "sigma": sigma,
-        "return_eigenvectors": return_vecs,
-        "tol": 0 if tol is None else tol,
-    }
-
-    if backend is None:
-        eigs = spla.eigsh if isherm else spla.eigs
-    elif backend == "primme":
-        import primme
-
-        if isherm:
-            eigs = primme.eigsh
-        else:
-            raise ValueError("Primme only for hermitian problems.")
-
-        # primme requires a N * k initial space even if k == 1
-        v0 = eigs_opts.get("v0", None)
-        if (v0 is not None) and (v0.ndim == 1):
-            eigs_opts["v0"] = v0.reshape(-1, 1)
-
-    if return_vecs:
-        lk, vk = eigs(A, **settings, **eigs_opts)
-        vk = qu.qarray(vk)
-        return maybe_sort_and_project(lk, vk, P, sort)
-    else:
-        lk = eigs(A, **settings, **eigs_opts)
-        return np.sort(lk) if sort else lk
-
-
-def eigs_lobpcg(
-    A,
-    k,
-    *,
-    B=None,
-    v0=None,
-    which=None,
-    return_vecs=True,
-    sigma=None,
-    isherm=True,
-    P=None,
-    sort=True,
-    **lobpcg_opts,
-):
-    """Interface to scipy's lobpcg eigensolver, which can be good for
-    generalized eigenproblems with matrix-free operators. Seems to a be a bit
-    innacurate though (e.g. on the order of ~ 1e-6 for eigenvalues). Also only
-    takes real, symmetric problems, targeting smallest eigenvalues (though
-    scipy will soon have complex support, and its easy to add oneself).
-
-    Note that the slepc eigensolver also has a lobpcg backend
-    (``EPSType='lobpcg'``) which accepts complex input and is more accurate -
-    though seems slower.
-
-    Parameters
-    ----------
-    A : array_like, sparse_matrix, LinearOperator or callable
-        The operator to solve for.
-    k : int
-        Number of eigenpairs to return
-    B : array_like, sparse_matrix, LinearOperator or callable, optional
-        If given, the RHS operator (which should be positive) defining a
-        generalized eigen problem.
-    v0 : array_like (d, k), optional
-        The initial subspace to iterate with.
-    which : {'SA', 'LA'}, optional
-        Find the smallest or largest eigenvalues.
-    return_vecs : bool, optional
-        Whether to return the eigenvectors found.
-    P : array_like, sparse_matrix, LinearOperator or callable, optional
-        Perform the eigensolve in the subspace defined by this projector.
-    sort : bool, optional
-        Whether to ensure the eigenvalues are sorted in ascending value.
-    lobpcg_opts
-        Supplied to :func:`scipy.sparse.linagl.lobpcg`.
-
-    Returns
-    -------
-    lk : array_like (k,)
-        The eigenvalues.
-    vk : array_like (d, k)
-        The eigenvectors, if `return_vecs=True`.
-
-    See Also
-    --------
-    eigs_scipy, eigs_numpy, eigs_slepc
-    """
-    if not isherm:
-        raise ValueError("lobpcg can only solve symmetric problems.")
-
-    if sigma is not None:
-        raise ValueError("lobpcg can only solve extremal eigenvalues.")
-
-    # remove invalid options for lobpcg
-    lobpcg_opts.pop("ncv", None)
-    lobpcg_opts.pop("EPSType", None)
-
-    # convert some arguments and defaults
-    lobpcg_opts.setdefault("maxiter", 30)
-    if lobpcg_opts["maxiter"] is None:
-        lobpcg_opts["maxiter"] = 30
-    largest = {"SA": False, "LA": True}[which]
-
-    if isinstance(A, qu.Lazy):
-        A = A()
-    if isinstance(B, qu.Lazy):
-        B = B()
-    if isinstance(P, qu.Lazy):
-        P = P()
-
-    # project into subspace
-    if P is not None:
-        A = qu.dag(P) @ (A @ P)
-
-    # avoid matrix like behaviour
-    if isinstance(A, qu.qarray):
-        A = A.toarray()
-
-    d = A.shape[0]
-
-    # set up the initial subsspace to iterate with
-    if v0 is None:
-        v0 = qu.randn((d, k), dtype=A.dtype)
-    else:
-        # check if intial space should be projected too
-        if P is not None and v0.shape[0] != d:
-            v0 = qu.dag(P) @ v0
-
-        v0 = v0.reshape(d, -1)
-
-        # if not enough initial states given, flesh out with random
-        if v0.shape[1] != k:
-            v0 = np.hstack(v0, qu.randn((d, k - v0.shape[1]), dtype=A.dtype))
-
-    lk, vk = spla.lobpcg(A=A, X=v0, B=B, largest=largest, **lobpcg_opts)
-
-    if return_vecs:
-        vk = qu.qarray(vk)
-        return maybe_sort_and_project(lk, vk, P, sort)
-    else:
-        return np.sort(lk) if sort else lk
-
-
-def svds_scipy(A, k=6, *, return_vecs=True, backend=None, **svds_opts):
-    """Compute a number of singular value pairs
-
-    Parameters
-    ----------
-    A : (m, n) dense, sparse or linear operator.
-        The operator to solve.
-    k : int
-        Number of requested singular values.
-    return_vecs : bool, optional
-        Whether to return the singular vectors.
-
-    Returns
-    -------
-    U : (m, k) array
-        Left singular vectors (if ``return_vecs=True``) as columns.
-    s : (k,) array
-        Singular values.
-    VH : (k, n) array
-        Right singular vectors (if ``return_vecs=True``) as rows.
-    """
-    settings = {"k": k, "return_singular_vectors": return_vecs, **svds_opts}
-
-    # avoid matrix like behaviour
-    if isinstance(A, qu.qarray):
-        A = A.toarray()
-
-    if backend is None:
-        svds = spla.svds
-    elif backend == "primme":
-        import primme
-
-        svds = primme.svds
-
-    if return_vecs:
-        uk, sk, vtk = svds(A, **settings)
-        so = np.argsort(-sk)
-        return qu.qarray(uk[:, so]), sk[so], qu.qarray(vtk[so, :])
-    else:
-        sk = svds(A, **settings)
-        return sk[np.argsort(-sk)]
-
-
-eigs_primme = functools.partial(eigs_scipy, backend="primme")
-svds_primme = functools.partial(svds_scipy, backend="primme")