Add PyTorch implementation of the exponential integral function and u…

…pdate references

docs/src/references/changelog.rst

@@ -27,6 +27,7 @@ changelog <https://keepachangelog.com/en/1.1.0/>`_ format. This project follows
 Added
 #####
 
+* Added a PyTorch implementation of the exponential integral function
 * Added ``dtype`` and ``device`` for ``Calculator`` classses
 
 Fixed

src/torchpme/lib/__init__.py

@@ -4,7 +4,7 @@
     generate_kvectors_for_mesh,
     get_ns_mesh,
 )
-from .math import CustomExp1, gamma, gammaincc_over_powerlaw, torch_exp1
+from .math import CustomExp1, exp1, gamma, gammaincc_over_powerlaw
 from .mesh_interpolator import MeshInterpolator
 
 __all__ = [
@@ -20,5 +20,5 @@
     "gamma",
     "CustomExp1",
     "gammaincc_over_powerlaw",
-    "torch_exp1",
+    "exp1",
 ]

src/torchpme/lib/math.py

@@ -1,5 +1,4 @@
 import torch
-from scipy.special import exp1
 from torch.special import gammaln
 
 
@@ -15,21 +14,59 @@ def gamma(x: torch.Tensor) -> torch.Tensor:
 
 
 class CustomExp1(torch.autograd.Function):
-    """Custom exponential integral function Exp1(x) to have an autograd-compatible version."""
+    """
+    Compute the exponential integral E1(x) for x > 0.
+    :param input: Input tensor (x > 0)
+    :return: Exponential integral E1(x)
+    """
 
     @staticmethod
     def forward(ctx, input):
         ctx.save_for_backward(input)
-        input_numpy = input.cpu().numpy() if not input.is_cpu else input.numpy()
-        return torch.tensor(exp1(input_numpy), device=input.device, dtype=input.dtype)
+
+        # Constants
+        SCIPY_EULER = (
+            0.577215664901532860606512090082402431  # Euler-Mascheroni constant
+        )
+        inf = torch.inf
+
+        # Handle case when x == 0
+        result = torch.full_like(input, inf)
+        mask = input > 0
+
+        # Compute for x <= 1
+        x_small = input[mask & (input <= 1)]
+        if x_small.numel() > 0:
+            e1 = torch.ones_like(x_small)
+            r = torch.ones_like(x_small)
+            for k in range(1, 26):
+                r = -r * k * x_small / (k + 1.0) ** 2
+                e1 += r
+                if torch.all(torch.abs(r) <= torch.abs(e1) * 1e-15):
+                    break
+            result[mask & (input <= 1)] = (
+                -SCIPY_EULER - torch.log(x_small) + x_small * e1
+            )
+
+        # Compute for x > 1
+        x_large = input[mask & (input > 1)]
+        if x_large.numel() > 0:
+            m = 20 + (80.0 / x_large).to(torch.int32)
+            t0 = torch.zeros_like(x_large)
+            for k in range(m.max(), 0, -1):
+                t0 = k / (1.0 + k / (x_large + t0))
+            t = 1.0 / (x_large + t0)
+            result[mask & (input > 1)] = torch.exp(-x_large) * t
+
+        return result
 
     @staticmethod
     def backward(ctx, grad_output):
         (input,) = ctx.saved_tensors
         return -grad_output * torch.exp(-input) / input
 
 
-def torch_exp1(input):
+def exp1(input):
     """Wrapper for the custom exponential integral function."""
     return CustomExp1.apply(input)
 
@@ -41,13 +78,13 @@ def gammaincc_over_powerlaw(exponent: torch.Tensor, z: torch.Tensor) -> torch.Te
     if exponent == 2:
         return torch.sqrt(torch.pi / z) * torch.erfc(torch.sqrt(z))
     if exponent == 3:
-        return torch_exp1(z)
+        return exp1(z)
     if exponent == 4:
         return 2 * (
             torch.exp(-z) - torch.sqrt(torch.pi * z) * torch.erfc(torch.sqrt(z))
         )
     if exponent == 5:
-        return torch.exp(-z) - z * torch_exp1(z)
+        return torch.exp(-z) - z * exp1(z)
     if exponent == 6:
         return (
             (2 - 4 * z) * torch.exp(-z)

src/torchpme/potentials/inversepowerlaw.py

@@ -137,12 +137,12 @@ def background_correction(self) -> torch.Tensor:
         # "charge neutrality" correction for 1/r^p potential diverges for exponent p = 3
         # and is not needed for p > 3 , so we set it to zero (see in
         # https://doi.org/10.48550/arXiv.2412.03281 SI section)
-        if self.exponent >= 3:
-            return torch.tensor(0.0, dtype=self.dtype, device=self.device)
         if self.smearing is None:
             raise ValueError(
                 "Cannot compute background correction without specifying `smearing`."
             )
+        if self.exponent >= 3:
+            return self.smearing * 0.0
         prefac = torch.pi**1.5 * (2 * self.smearing**2) ** ((3 - self.exponent) / 2)
         prefac /= (3 - self.exponent) * gamma(self.exponent / 2)
         return prefac

tests/lib/test_math.py

@@ -2,18 +2,19 @@
 import torch
 from scipy.special import exp1
 
-from torchpme.lib import torch_exp1
+from torchpme.lib import exp1 as torch_exp1
 
 
 def finite_difference_derivative(func, x, h=1e-5):
     return (func(x + h) - func(x - h)) / (2 * h)
 
 
 def test_torch_exp1_consistency_with_scipy():
-    x = torch.rand(1000, dtype=torch.float64)
-    torch_result = torch_exp1(x)
-    scipy_result = exp1(x.numpy())
-    assert np.allclose(torch_result.numpy(), scipy_result, atol=1e-6)
+    random_tensor = torch.FloatTensor(100000).uniform_(0, 1000)
+    random_array = random_tensor.numpy()
+    scipy_result = exp1(random_array)
+    torch_result = torch_exp1(random_tensor)
+    assert np.allclose(scipy_result, torch_result.numpy(), atol=1e-15)
 
 
 def test_torch_exp1_derivative():