sparse-ir 1.1.7__py3-none-any.whl → 2.0.0a2__py3-none-any.whl

sparse_ir/sve.py

@@ -1,18 +1,58 @@
-# Copyright (C) 2020-2022 Markus Wallerberger, Hiroshi Shinaoka, and others
-# SPDX-License-Identifier: MIT
-from warnings import warn
-import numpy as np
+"""
+SVE (Singular Value Expansion) functionality for SparseIR.
 
-from . import _gauss
-from . import poly
-from . import svd
-from . import kernel
+This module provides Python wrappers for SVE computation and results.
+"""
 
-HAVE_XPREC = svd._ddouble is not None
+import ctypes
+from ctypes import c_int, byref
 
+from pylibsparseir.core import _lib, sve_result_new, sve_result_get_svals, sve_result_get_size
+from pylibsparseir.constants import COMPUTATION_SUCCESS, SPIR_ORDER_ROW_MAJOR
+from .abstract import AbstractKernel
+from .kernel import LogisticKernel, RegularizedBoseKernel
 
-def compute(K, eps=None, cutoff=None, n_sv=None, n_gauss=None, dtype=float,
-            work_dtype=None, sve_strat=None, svd_strat=None):
+class SVEResult:
+    """
+    Result of a singular value expansion (SVE).
+
+    Contains the singular values and basis functions resulting from
+    the SVE of an integral kernel.
+    """
+
+    def __init__(self, kernel: AbstractKernel, epsilon: float):
+        """
+        Compute SVE of the given kernel.
+
+        Parameters
+        ----------
+        kernel : LogisticKernel or RegularizedBoseKernel
+            Kernel to compute SVE for
+        epsilon : float
+            Desired accuracy of the expansion
+        """
+        if not isinstance(kernel, (LogisticKernel, RegularizedBoseKernel)):
+            raise TypeError("kernel must be LogisticKernel or RegularizedBoseKernel")
+
+        self._kernel = kernel  # Store kernel for later use
+        self._epsilon = epsilon
+
+        self._ptr = sve_result_new(kernel._ptr, epsilon)
+
+    def __len__(self):
+        return sve_result_get_size(self._ptr)
+
+    @property
+    def s(self):
+        return sve_result_get_svals(self._ptr)
+
+    def __del__(self):
+        """Clean up SVE resources."""
+        if hasattr(self, '_ptr') and self._ptr:
+            _lib.spir_sve_result_release(self._ptr)
+
+
+def compute(kernel, epsilon):
     """Perform truncated singular value expansion of a kernel.
 
     Perform a truncated singular value expansion (SVE) of an integral
@@ -30,356 +70,14 @@ def compute(K, eps=None, cutoff=None, n_sv=None, n_gauss=None, dtype=float,
     using a collocation).
 
     Arguments:
-        K (kernel.AbstractKernel):
+        kernel (kernel.AbstractKernel):
             Integral kernel to take SVE from
-        eps (float):
+        epsilon (float):
             Accuracy target for the basis: attempt to have singular values down
-            to a relative magnitude of ``eps``, and have each singular value
-            and singular vector be accurate to ``eps``.  A ``work_dtype`` with
-            a machine epsilon of ``eps**2`` or lower is required to satisfy
-            this. Defaults to ``2.2e-16`` if xprec is available, and ``1e-8``
-            otherwise.
-        cutoff (float):
-            Relative cutoff for the singular values.  A ``work_dtype`` with
-            machine epsilon of ``cutoff`` is required to satisfy this.
-            Defaults to a small multiple of the machine epsilon.
-
-            Note that ``cutoff`` and ``eps`` serve distinct purposes. ``cutoff``
-            reprsents the accuracy to which the kernel is reproduced, whereas
-            ``eps`` is the accuracy to which the singular values and vectors
-            are guaranteed.
-        n_sv (int):
-            Maximum basis size. If given, only at most the ``n_sv`` most
-            significant singular values and associated singular functions are
-            returned.
-        n_gauss (int):
-            Order of Legendre polynomials. Defaults to kernel hinted value.
-        dtype (np.dtype):
-            Data type of the result.
-        work_dtype (np.dtype):
-            Working data type. Defaults to a data type with machine epsilon of
-            at most ``eps**2`` and at most  ``cutoff``, or otherwise most
-            accurate data type available.
-        sve_strat (AbstractSVE):
-            SVE to SVD translation strategy. Defaults to ``SamplingSVE``,
-            optionally wrapped inside of a ``CentrosymmSVE`` if the kernel
-            is centrosymmetric.
-        svd_strat ('fast' or 'default' or 'accurate'):
-            SVD solver. Defaults to fast (ID/RRQR) based solution
-            when accuracy goals are moderate, and more accurate Jacobi-based
-            algorithm otherwise.
+            to a relative magnitude of ``epsilon``, and have each singular value
+            and singular vector be accurate to ``epsilon``.
 
     Returns:
         An ``SVEResult`` containing the truncated singular value expansion.
     """
-    safe_eps, work_dtype, svd_strat = _safe_eps(eps, work_dtype, svd_strat)
-    if sve_strat is None:
-        sve_strat = CentrosymmSVE if K.is_centrosymmetric else SamplingSVE
-    if cutoff is None:
-        cutoff = 2 * svd.finfo(work_dtype).eps
-    sve = sve_strat(K, safe_eps, n_gauss=n_gauss, dtype=work_dtype)
-    u, s, v = zip(*(svd.compute(matrix, sve.nsvals_hint, svd_strat)
-                    for matrix in sve.matrices))
-    u, s, v = _truncate(u, s, v, cutoff, n_sv)
-    return sve.postprocess(u, s, v, dtype)
-
-
-class AbstractSVE:
-    """Truncated singular value expansion (SVE) of an integral kernel.
-
-    Given an integral kernel `K`, this provides methods for computing its
-    truncated singular value expansion (SVE), given by::
-
-        K(x, y) == sum(s[l] * u[l](x) * v[l](y) for l in range(L)),
-
-    where `L` is the truncation, `u[l](x)` is the `l`-th left singular
-    function, `s[l]` is the `l`-th singular value, and `v[l](y)` is the `l`-th
-    right singular function.  The left and right singular functions form
-    orthonormal systems on their respective spaces.
-
-    Computing the SVE involves introducing two sets of basis functions on the
-    `x` and `y` axis and then translating the SVE into one or more matrices,
-    the computing the singular value decomposition of those matrices, and
-    finally postprocessing the data.
-    """
-    @property
-    def matrices(self):
-        """SVD problems underlying the SVE."""
-        raise NotImplementedError()
-
-    def postprocess(self, u, s, v, dtype=None):
-        """Constructs the SVE result from the SVD"""
-        raise NotImplementedError()
-
-
-class SVEResult:
-    """Result of singular value expansion"""
-    def __init__(self, u, s, v, K, eps=None):
-        self.u = u
-        self.s = s
-        self.v = v
-
-        # In addition to its SVE, we remember the type of kernel and also the
-        # accuracy to which the SVE was computed.
-        self.K = K
-        self.eps = eps
-
-    def part(self, eps=None, max_size=None):
-        if eps is None:
-            eps = self.eps
-        cut = (self.s >= eps * self.s[0]).sum()
-        if max_size is not None and max_size < cut:
-            cut = max_size
-        if cut == self.s.size:
-            return self.u, self.s, self.v
-        else:
-            return self.u[:cut], self.s[:cut], self.v[:cut]
-
-    def __iter__(self):
-        return iter((self.u, self.s, self.v))
-
-
-class SamplingSVE(AbstractSVE):
-    """SVE to SVD translation by sampling technique [1].
-
-    Maps the singular value expansion (SVE) of a kernel ``K`` onto the singular
-    value decomposition of a matrix ``A``.  This is achieved by chosing two
-    sets of Gauss quadrature rules: ``(x, wx)`` and ``(y, wy)`` and
-    approximating the integrals in the SVE equations by finite sums.  This
-    implies that the singular values of the SVE are well-approximated by the
-    singular values of the following matrix::
-
-        A[i, j] = sqrt(wx[i]) * K(x[i], y[j]) * sqrt(wy[j])
-
-    and the values of the singular functions at the Gauss sampling points can
-    be reconstructed from the singular vectors ``u`` and ``v`` as follows::
-
-        u[l,i] ≈ sqrt(wx[i]) u[l](x[i])
-        v[l,j] ≈ sqrt(wy[j]) u[l](y[j])
-
-    [1] P. Hansen, Discrete Inverse Problems, Ch. 3.1
-    """
-    def __init__(self, K, eps, *, n_gauss=None, dtype=float):
-        self.K = K
-        sve_hints = K.sve_hints(eps)
-        if n_gauss is None:
-            n_gauss = sve_hints.ngauss
-
-        self.eps = eps
-        self.n_gauss = n_gauss
-        self.nsvals_hint = sve_hints.nsvals
-        self._rule = _gauss.legendre(n_gauss, dtype)
-        self._segs_x = sve_hints.segments_x.astype(dtype)
-        self._segs_y = sve_hints.segments_y.astype(dtype)
-        self._gauss_x = self._rule.piecewise(self._segs_x)
-        self._gauss_y = self._rule.piecewise(self._segs_y)
-        self._sqrtw_x = np.sqrt(self._gauss_x.w)
-        self._sqrtw_y = np.sqrt(self._gauss_y.w)
-
-    @property
-    def matrices(self):
-        result = kernel.matrix_from_gauss(self.K, self._gauss_x, self._gauss_y)
-        result *= self._sqrtw_x[:, None]
-        result *= self._sqrtw_y[None, :]
-        return result,
-
-    def postprocess(self, u, s, v, dtype=None):
-        u, = u
-        s, = s
-        v, = v
-        if dtype is None:
-            dtype = np.result_type(u, s, v)
-
-        s = s.astype(dtype)
-        u_x = u / self._sqrtw_x[:,None]
-        v_y = v / self._sqrtw_y[:,None]
-
-        u_x = u_x.reshape(self._segs_x.size - 1, self.n_gauss, s.size)
-        v_y = v_y.reshape(self._segs_y.size - 1, self.n_gauss, s.size)
-
-        cmat = _gauss.legendre_collocation(self._rule)
-        # lx,ixs -> ils -> lis
-        u_data = (cmat @ u_x).transpose(1, 0, 2)
-        v_data = (cmat @ v_y).transpose(1, 0, 2)
-
-        dsegs_x = self._segs_x[1:] - self._segs_x[:-1]
-        dsegs_y = self._segs_y[1:] - self._segs_y[:-1]
-        u_data *= np.sqrt(.5 * dsegs_x)[None,:,None]
-        v_data *= np.sqrt(.5 * dsegs_y)[None,:,None]
-
-        # Construct polynomial
-        ulx = poly.PiecewiseLegendrePoly(
-                        u_data.astype(dtype), self._segs_x.astype(dtype))
-        vly = poly.PiecewiseLegendrePoly(
-                        v_data.astype(dtype), self._segs_y.astype(dtype))
-        _canonicalize(ulx, vly)
-        return SVEResult(ulx, s, vly, self.K, self.eps)
-
-
-class CentrosymmSVE(AbstractSVE):
-    """SVE of centrosymmetric kernel in block-diagonal (even/odd) basis.
-
-    For a centrosymmetric kernel ``K``, i.e., a kernel satisfying:
-    ``K(x, y) == K(-x, -y)``, one can make the following ansatz for the
-    singular functions::
-
-        u[l](x) = ured[l](x) + sign[l] * ured[l](-x)
-        v[l](y) = vred[l](y) + sign[l] * ured[l](-y)
-
-    where ``sign[l]`` is either +1 or -1.  This means that the singular value
-    expansion can be block-diagonalized into an even and an odd part by
-    (anti-)symmetrizing the kernel::
-
-        Keven = K(x, y) + K(x, -y)
-        Kodd  = K(x, y) - K(x, -y)
-
-    The l-th basis function, restricted to the positive interval, is then
-    the singular function of one of these kernels.  If the kernel generates a
-    Chebyshev system [1], then even and odd basis functions alternate.
-
-    [1]: A. Karlin, Total Positivity (1968).
-    """
-    def __init__(self, K, eps, *, InnerSVE=None, **inner_args):
-        if InnerSVE is None:
-            InnerSVE = SamplingSVE
-        self.K = K
-        self.eps = eps
-
-        # Inner kernels for even and odd functions
-        self.even = InnerSVE(K.get_symmetrized(+1), eps, **inner_args)
-        self.odd = InnerSVE(K.get_symmetrized(-1), eps, **inner_args)
-
-        # Now extract the hints
-        self.nsvals_hint = max(self.even.nsvals_hint, self.odd.nsvals_hint)
-
-    @property
-    def matrices(self):
-        m, = self.even.matrices
-        yield m
-        m, = self.odd.matrices
-        yield m
-
-    def postprocess(self, u, s, v, dtype):
-        u_even, s_even, v_even = self.even.postprocess(u[:1], s[:1], v[:1], dtype)
-        u_odd, s_odd, v_odd = self.odd.postprocess(u[1:], s[1:], v[1:], dtype)
-
-        # Merge two sets - data is [legendre, segment, l]
-        u_data = np.concatenate([u_even.data, u_odd.data], axis=2)
-        v_data = np.concatenate([v_even.data, v_odd.data], axis=2)
-        s = np.concatenate([s_even, s_odd])
-        signs = np.concatenate([np.ones(s_even.size), -np.ones(s_odd.size)])
-
-        # Sort: now for totally positive kernels like defined in this module,
-        # this strictly speaking is not necessary as we know that the even/odd
-        # functions intersperse.
-        sort = s.argsort()[::-1]
-        u_data = u_data[:, :, sort]
-        v_data = v_data[:, :, sort]
-        s = s[sort]
-        signs = signs[sort]
-
-        # Extend to the negative side
-        inv_sqrt2 = 1/np.sqrt(np.array(2, dtype=u_data.dtype))
-        u_data *= inv_sqrt2
-        v_data *= inv_sqrt2
-        poly_flip_x = ((-1)**np.arange(u_data.shape[0]))[:, None, None]
-        u_neg = u_data[:, ::-1, :] * poly_flip_x * signs
-        v_neg = v_data[:, ::-1, :] * poly_flip_x * signs
-        u_data = np.concatenate([u_neg, u_data], axis=1)
-        v_data = np.concatenate([v_neg, v_data], axis=1)
-
-        # TODO: this relies on specific symmetrization behaviour ...
-        full_hints = self.K.sve_hints(self.eps)
-        u = poly.PiecewiseLegendrePoly(u_data, full_hints.segments_x, symm=signs)
-        v = poly.PiecewiseLegendrePoly(v_data, full_hints.segments_y, symm=signs)
-        return SVEResult(u, s, v, self.K, self.eps)
-
-
-def _safe_eps(eps_required, work_dtype, svd_strat):
-    # First, choose the working dtype based on the eps required
-    if work_dtype is None:
-        if eps_required is None or eps_required < 1e-8:
-            work_dtype = svd.MAX_DTYPE
-        else:
-            work_dtype = np.float64
-    else:
-        work_dtype = np.dtype(work_dtype)
-
-    # Next, work out the actual epsilon
-    if work_dtype == np.float64:
-        # This is technically a bit too low (the true value is about 1.5e-8),
-        # but it's not too far off and easier to remember for the user.
-        safe_eps = 1e-8
-    else:
-        safe_eps = np.sqrt(svd.finfo(work_dtype).eps)
-
-    # Work out the SVD strategy to be used.  If the user sets this, we
-    # assume they know what they are doing and do not warn if they compute
-    # the basis.
-    warn_acc = False
-    if svd_strat is None:
-        if eps_required is not None and eps_required < safe_eps:
-            svd_strat = 'accurate'
-            warn_acc = True
-        else:
-            svd_strat = 'fast'
-
-    if warn_acc:
-        msg = (f"\n"
-            f"Requested accuracy is {eps_required:.2g}, which is below the\n"
-            f"accuracy {safe_eps:.2g} for the work data type {work_dtype}.\n"
-            f"Expect singular values and basis functions for large l to\n"
-            f"have lower precision than the cutoff.\n")
-        if not HAVE_XPREC:
-            msg += "Install the xprec package to gain more precision.\n"
-        warn(msg, UserWarning, 3)
-
-    return safe_eps, work_dtype, svd_strat
-
-
-def _canonicalize(ulx, vly):
-    """Canonicalize basis.
-
-    Each SVD (u_l, v_l) pair is unique only up to a global phase, which may
-    differ from implementation to implementation and also platform.  We
-    fix that gauge by demanding u_l(1) > 0.  This ensures a diffeomorphic
-    connection to the Legendre polynomials for lambda_ -> 0.
-    """
-    gauge = np.sign(ulx(1))
-    ulx.data[None, None, :] *= 1/gauge
-    vly.data[None, None, :] *= gauge
-
-
-def _truncate(u, s, v, rtol=0, lmax=None):
-    """Truncate singular value expansion.
-
-    Arguments:
-
-     - ``u``, ``s``, ``v``: Thin singular value expansion
-     - ``rtol`` : If given, only singular values satisfying
-       ``s[l]/s[0] > rtol`` are retained.
-     - ``lmax`` : If given, at most the ``lmax`` most significant singular
-       values are retained.
-    """
-    if lmax is not None and (lmax < 0 or int(lmax) != lmax):
-        raise ValueError("invalid value of maximum number of singular values")
-    if not (0 <= rtol <= 1):
-        raise ValueError("invalid relative tolerance")
-
-    sall = np.hstack(s)
-
-    # Determine singular value cutoff.  Note that by selecting a cutoff even
-    # in the case of lmax, we make sure to never remove parts of a degenerate
-    # singular value space, rather, we reduce the size of the basis.
-    ssort = np.sort(sall)
-    cutoff = rtol * ssort[-1]
-    if lmax is not None and lmax < sall.size:
-        cutoff = max(cutoff, ssort[sall.size - lmax - 1])
-
-    # Determine how many singular values survive in each group
-    scount = [(si > cutoff).sum() for si in s]
-
-    u_cut = [ui[:, :counti] for (ui, counti) in zip(u, scount)]
-    s_cut = [si[:counti] for (si, counti) in zip(s, scount)]
-    v_cut = [vi[:, :counti] for (vi, counti) in zip(v, scount)]
-    return u_cut, s_cut, v_cut
+    return SVEResult(kernel, epsilon)

sparse_ir-2.0.0a2.dist-info/METADATA

@@ -0,0 +1,23 @@
+Metadata-Version: 2.4
+Name: sparse-ir
+Version: 2.0.0a2
+Summary: Python bindings for the libsparseir library, providing efficient sparse intermediate representation for many-body physics calculations
+Author: SpM-lab
+License-Expression: MIT
+Project-URL: Homepage, https://github.com/SpM-lab/sparse-r
+Project-URL: Repository, https://github.com/SpM-lab/sparse-r
+Project-URL: Bug Tracker, https://github.com/SpM-lab/sparse-r/issues
+Keywords: physics,many-body,green-functions,sparse-ir
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE.txt
+Requires-Dist: numpy
+Requires-Dist: scipy
+Requires-Dist: pylibsparseir<0.2.0,>=0.1.0
+Requires-Dist: sphinx-rtd-theme>=3.0.2
+Dynamic: license-file

sparse_ir-2.0.0a2.dist-info/RECORD

@@ -0,0 +1,16 @@
+sparse_ir/__init__.py,sha256=9Nm4eII2S027rAVH0KRoamwoXRRGOP04YbJeO96dArc,1190
+sparse_ir/_util.py,sha256=93s7tGcXxz3mwHsBQmAh-6EQ26xLbUeFHVtlnzQxRps,3004
+sparse_ir/abstract.py,sha256=6W8x8f0eBoc3s3EZ83fZzo2Ygoc9NZiBfnN2af2DW_M,5590
+sparse_ir/augment.py,sha256=RqeH_l_INn3i7_r1PRP3Ef6gZnR0QqmdHujv-U9hTfI,10514
+sparse_ir/basis.py,sha256=A-ggn878zlkrvDijK14V2mkSLwqhLp3O-cnFF5bvOIk,8519
+sparse_ir/basis_set.py,sha256=xP7VCzP2a9kuK7X-9OCUWYL-ikbylD4gMJF1DfqQLlw,4725
+sparse_ir/dlr.py,sha256=XHUG_cmRWC3kDHruozQ-3X4Md44TpUXX1YeVVw-e27M,7107
+sparse_ir/kernel.py,sha256=4MjdDwWB8jK8Mrtj08W52rCO2VEVjBl7lZIa2lib3rA,3129
+sparse_ir/poly.py,sha256=-KPZN2PaKsPz0CjibdFsey2dhe4GOy9SUy5ho14fY2E,9038
+sparse_ir/sampling.py,sha256=8bRtkytmx2jsCKNv0XtV97_2JX0TBwUB-tckutsthnw,11176
+sparse_ir/sve.py,sha256=Usv5xZM6EOce9sIKvVICiZ9guS44pWk7TChmU30QjH4,2862
+sparse_ir-2.0.0a2.dist-info/licenses/LICENSE.txt,sha256=3tGlA0QNYsfjETaQqJO0Ixne5PQ16PNVJiDcGsgHER0,1079
+sparse_ir-2.0.0a2.dist-info/METADATA,sha256=8MRdXwEHMqq0jeI3h96ERFzA82dbWNIvSkwWBsQRg6c,966
+sparse_ir-2.0.0a2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+sparse_ir-2.0.0a2.dist-info/top_level.txt,sha256=UsscWAzJg7fKo9qmIwW8jnG7CAfhFzWYBOTXVySzuA0,10
+sparse_ir-2.0.0a2.dist-info/RECORD,,

{sparse_ir-1.1.7.dist-info → sparse_ir-2.0.0a2.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.42.0)
+Generator: setuptools (80.9.0)
 Root-Is-Purelib: true
 Tag: py3-none-any