sparse-ir 1.0.0__py3-none-any.whl → 1.1.1__py3-none-any.whl

sparse_ir/__init__.py

@@ -10,9 +10,9 @@ intermediate representation of correlation functions.  It provides:
  - basis functions and singular values are accurate to full precision
  - routines for sparse sampling
 """
-__copyright__ = "2020-2022 Markus Wallerberger, Hiroshi Shinaoka, and others"
+__copyright__ = "2020-2024 Markus Wallerberger, Hiroshi Shinaoka, and others"
 __license__ = "MIT"
-__version__ = "1.0.0"
+__version__ = "1.1.1"
 
 from .kernel import RegularizedBoseKernel, LogisticKernel
 from .sve import compute as compute_sve, SVEResult

sparse_ir/abstract.py

@@ -150,14 +150,26 @@ class AbstractBasis:
         """Real frequency cutoff or `None` if not present"""
         raise NotImplementedError()
 
-    def default_tau_sampling_points(self):
-        """Default sampling points on the imaginary time axis"""
+    def default_tau_sampling_points(self, *, npoints=None):
+        """Default sampling points on the imaginary time axis
+
+        Arguments:
+            npoints (int):
+                Minimum number of sampling points to return.
+
+                .. versionadded: 1.1
+        """
         raise NotImplementedError()
 
-    def default_matsubara_sampling_points(self, *, positive_only=False):
+    def default_matsubara_sampling_points(self, *, npoints=None,
+                                          positive_only=False):
         """Default sampling points on the imaginary frequency axis
 
         Arguments:
+            npoints (int):
+                Minimum number of sampling points to return.
+
+                .. versionadded: 1.1
             positive_only (bool):
                 Only return non-negative frequencies.  This is useful if the
                 object to be fitted is symmetric in Matsubura frequency,

sparse_ir/augment.py

@@ -106,13 +106,21 @@ class AugmentedBasis(abstract.AbstractBasis):
     def wmax(self):
         return self._basis.wmax
 
-    def default_tau_sampling_points(self):
-        x = basis._default_sampling_points(self._basis.sve_result.u, self.size)
-        return self.beta/2 * (x + 1)
-
-    def default_matsubara_sampling_points(self, *, positive_only=False):
-        return basis._default_matsubara_sampling_points(
-                    self._basis._uhat_full, self.size, positive_only=positive_only)
+    def default_tau_sampling_points(self, *, npoints=None):
+        if npoints is None:
+            npoints = self.size
+
+        # Return the sampling points of the underlying basis, but since we
+        # use the size of self, we add two further points.  One then has to
+        # hope that these give good sampling points.
+        return self._basis.default_tau_sampling_points(npoints=npoints)
+
+    def default_matsubara_sampling_points(self, *, npoints=None,
+                                          positive_only=False):
+        if npoints is None:
+            npoints = self.size
+        return self._basis.default_matsubara_sampling_points(
+                                npoints=npoints, positive_only=positive_only)
 
     @property
     def is_well_conditioned(self):

sparse_ir/basis.py

@@ -169,16 +169,31 @@ class FiniteTempBasis(abstract.AbstractBasis):
     def sve_result(self):
         return self._sve_result
 
-    def default_tau_sampling_points(self):
-        x = _default_sampling_points(self._sve_result.u, self.size)
+    def default_tau_sampling_points(self, *, npoints=None):
+        if npoints is None:
+            npoints = self.size
+        x = _default_sampling_points(self._sve_result.u, npoints)
         return self._beta/2 * (x + 1)
 
-    def default_matsubara_sampling_points(self, *, positive_only=False):
-        return _default_matsubara_sampling_points(self._uhat_full, self.size,
+    def default_matsubara_sampling_points(self, *, npoints=None,
+                                          positive_only=False):
+        if npoints is None:
+            npoints = self.size
+        return _default_matsubara_sampling_points(self._uhat_full, npoints,
                                                   positive_only=positive_only)
 
-    def default_omega_sampling_points(self):
-        y = _default_sampling_points(self._sve_result.v, self.size)
+    def default_omega_sampling_points(self, *, npoints=None):
+        """Return default sampling points in imaginary time.
+
+        Arguments:
+            npoints (int):
+                Minimum number of sampling points to return.
+
+                .. versionadded: 1.1
+        """
+        if npoints is None:
+            npoints = self.size
+        y = _default_sampling_points(self._sve_result.v, npoints)
         return self._wmax * y
 
     def rescale(self, new_beta):

sparse_ir/poly.py

@@ -208,7 +208,7 @@ class PiecewiseLegendreFT:
     ``n`` must be odd.
     """
     _DEFAULT_GRID = np.hstack([np.arange(2**6),
-                        (2**np.linspace(6, 25, 16*(25-6)+1)).astype(int)])
+                        (2**np.linspace(6, 35, 16*(35-6)+1)).astype(int)])
 
     def __init__(self, poly, freq='even', n_asymp=None, power_model=None):
         if poly.xmin != -1 or poly.xmax != 1:

sparse_ir/sampling.py

@@ -20,13 +20,74 @@ class AbstractSampling:
             |________________|      fit        |___________________|
 
     """
-    def evaluate(self, al, axis=None):
-        """Evaluate the basis coefficients at the sparse sampling points"""
+    def evaluate(self, al, axis=None, *, points=None):
+        """Evaluate the basis coefficients at sampling points.
+
+        Arguments:
+            al (array):
+                Array where the `l`-th item along `axis` corresponds to the
+                `l`-th basis coefficient
+            axis (integer):
+                Axis or dimension of `al` along which to evaluate the function.
+                Defaults to the last, i.e., rightmost axis.
+            points (vector):
+                Points on which the results should be evaluated.  Defaults
+                to the sampling points for which the sampling objects was
+                created.
+
+                .. versionadded:: 1.1
+
+        Return:
+            Array where the `n`-th item along `axis` corresponds to the
+            value on the `n`-th sampling point (or value on `point[n]`, if
+            given.)
+
+        Note:
+            If `points` is given, a new sampling is created at each invocation,
+            which can result in a performance hit.  Consider caching sampling
+            objects or simply using the `.u()` and `.uhat()` methods of the
+            underlying basis.
+        """
+        if points is not None:
+            return self._for_sampling_points(points).evaluate(al, axis)
+
         return self.matrix.matmul(al, axis)
 
-    def fit(self, ax, axis=None):
-        """Fit basis coefficients from the sparse sampling points"""
-        return self.matrix.lstsq(ax, axis)
+    def fit(self, ax, axis=None, *, points=None):
+        """Fit the basis coefficients from the sampling points.
+
+        Arguments:
+            ax (array):
+                Array where the `n`-th item along `axis` corresponds to the
+                value on the `n`-th sampling point (or value on `point[n]`, if
+                given.)
+            axis (integer):
+                Axis or dimension of `ax` along which to fit the function.
+                Defaults to the last, i.e., rightmost axis.
+            points (vector):
+                Points on which the `ax` is given.  Defaults to the sampling
+                points for which the sampling objects was created.
+
+                .. versionadded:: 1.1
+
+        Return:
+            Array where the `l`-th item along `axis` corresponds to the
+            `l`-th basis coefficient
+
+        Note:
+            If `points` is given, a new sampling is created at each invocation,
+            which can result in a performance hit.  Consider caching sampling
+            objects.
+        """
+        if points is not None:
+            return self._for_sampling_points(points).fit(ax, axis)
+
+        matrix = self.matrix
+        if self.basis.is_well_conditioned and not (matrix.cond <= 1e8):
+            warn(f"Sampling matrix is poorly conditioned "
+                 f"(kappa = {matrix.cond:.2g})", ConditioningWarning)
+
+        return matrix.lstsq(ax, axis)
 
     @property
     def cond(self):
@@ -48,6 +109,9 @@ class AbstractSampling:
         """Basis instance"""
         raise NotImplementedError()
 
+    def _for_sampling_points(self, x):
+        raise RuntimeError("Changing sampling points is not possible")
+
 
 class TauSampling(AbstractSampling):
     """Sparse sampling in imaginary time.
@@ -68,10 +132,6 @@ class TauSampling(AbstractSampling):
         self._sampling_points = sampling_points
         self._matrix = DecomposedMatrix(matrix)
 
-        if basis.is_well_conditioned and self._matrix.cond > 1e8:
-            warn(f"Sampling matrix is poorly conditioned "
-                 f"(kappa = {self._matrix.cond:.2g})", ConditioningWarning)
-
     @property
     def basis(self): return self._basis
 
@@ -86,6 +146,10 @@ class TauSampling(AbstractSampling):
         """Sampling points in (reduced) imaginary time"""
         return self._sampling_points
 
+    def _for_sampling_points(self, x):
+        x = np.asarray(x)
+        return TauSampling(self._basis, x)
+
 
 class MatsubaraSampling(AbstractSampling):
     """Sparse sampling in Matsubara frequencies.
@@ -125,10 +189,6 @@ class MatsubaraSampling(AbstractSampling):
         else:
             self._matrix = DecomposedMatrix(matrix)
 
-        if basis.is_well_conditioned and self._matrix.cond > 1e8:
-            warn(f"Sampling matrix is poorly conditioned "
-                 f"(kappa = {self._matrix.cond:.2g})", ConditioningWarning)
-
     @property
     def basis(self): return self._basis
 
@@ -148,6 +208,11 @@ class MatsubaraSampling(AbstractSampling):
         """Sampling points as (reduced) Matsubara frequencies"""
         return self._sampling_points
 
+    def _for_sampling_points(self, x):
+        x = np.asarray(x)
+        return MatsubaraSampling(self._basis, x,
+                                 positive_only=self._positive_only)
+
 
 class DecomposedMatrix:
     """Matrix in SVD decomposed form for fast and accurate fitting.
@@ -314,6 +379,13 @@ class SplitDecomposedMatrix:
 
 
 class ConditioningWarning(RuntimeWarning):
+    """Warns about a poorly conditioned problem.
+
+    This warning is issued if the library detects a poorly conditioned fitting
+    problem.  This essentially means there is a high degree of ambiguity in how
+    to choose the solution.  One must therefore expect to lose significant
+    precision in the parameter values.
+    """
     pass
 
 

{sparse_ir-1.0.0.dist-info → sparse_ir-1.1.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: sparse-ir
-Version: 1.0.0
+Version: 1.1.1
 Summary: intermediate representation (IR) basis for electronic propagator
 Home-page: https://github.com/SpM-lab/sparse-ir
 Author: ['Markus Wallerberger', 'Hiroshi Shinaoka', 'Kazuyoshi Yoshimi', 'Junya Otsuki', 'Chikano Naoya']
@@ -16,6 +16,7 @@ Classifier: License :: OSI Approved :: MIT License
 Classifier: Programming Language :: Python :: 3
 Requires-Python: >=3
 Description-Content-Type: text/x-rst
+License-File: LICENSE.txt
 Requires-Dist: numpy
 Requires-Dist: scipy
 Requires-Dist: setuptools
@@ -143,7 +144,7 @@ useful in your research, please consider citing the following papers:
 
  - Hiroshi Shinaoka et al., `Phys. Rev. B 96, 035147`_  (2017)
  - Jia Li et al., `Phys. Rev. B 101, 035144`_ (2020)
- - Markus Wallerberger et al., `arXiv 2206.11762`_ (2022)
+ - Markus Wallerberger et al., `SoftwareX 21, 101266`_ (2023)
 
 If you are discussing sparse sampling in your research specifically, please
 also consider citing an independently discovered, closely related approach, the
@@ -152,7 +153,7 @@ MINIMAX isometry method (Merzuk Kaltak and Georg Kresse,
 
 .. _Phys. Rev. B 96, 035147: https://doi.org/10.1103/PhysRevB.96.035147
 .. _Phys. Rev. B 101, 035144: https://doi.org/10.1103/PhysRevB.101.035144
-.. _arXiv 2206.11762: https://doi.org/10.48550/arXiv.2206.11762
+.. _SoftwareX 21, 101266: https://doi.org/10.1016/j.softx.2022.101266
 .. _Phys. Rev. B 101, 205145: https://doi.org/10.1103/PhysRevB.101.205145
 
 

sparse_ir-1.1.1.dist-info/RECORD

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{sparse_ir-1.0.0.dist-info → sparse_ir-1.1.1.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.34.2)
+Generator: bdist_wheel (0.37.1)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

sparse_ir-1.0.0.dist-info/RECORD

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-sparse_ir-1.0.0.dist-info/LICENSE.txt,sha256=3tGlA0QNYsfjETaQqJO0Ixne5PQ16PNVJiDcGsgHER0,1079
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