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I have been getting some ideas by reading other related questions in the forum, but the integral I have to do is not converging in many cases. The integrand is of the form:

1/(a (qx^2+qy^2) + c qz^2)^2 * 1/( b(qx^2+qy^2+qz^2) + w) *
Abs[U[qx,qy,qz](qx Z1 + qx Z2 + qx Z3)]^2

and it's a volume integral around {qx,qy,qz}={0,0,0}. So one has a singularity in {0,0,0} coming from the first term, and a singularity given by the equation b(qx^2+qy^2+qz^2) + w == 0, because b < 0 and w >0. U is constructed using Interpolation. a>0, c>0, and Z1, Z2, Z3 are parameters.

Problem(s):

(i) I get "Numerical integration converging too slowly; suspect one of the following: singularity, value of the integration is 0, highly oscillatory integrand, or WorkingPrecision too small". There is a singularity, but I get the message even after using Exclusions. U varies smoothly (although there is a jump discontinuity in {0,0,0}); there are no oscillations. I think the result should be around 10^(-6) or larger; it's not 0.

(ii) I get that the number of errors is bigger than MaxErrorIncreases, which I set to 10000. And then the integration just never finishes.

Exclusions: Exclusions -> {{0, 0, 0}, b (qx^2 + qy^2 + qz^2) + w == 0} doesn't seem to help. And actually it makes the integral take longer.

MinRecursion: does help. Setting MinRecursion->4 seems to get a converged result.

PrecisionGoal and AccuracyGoal: if I set them to 2, then the integral finishes after 300 seconds with MinRecursion->2 (or 2000 seconds with MinRecursion->10). However, I get more than 10000 MaxErrorIncreases if I set PrecisionGoal and ACcuracyGoal to 4!

WorkingPrecision: I am setting it to 20...although the parameters in the expression have less amount of decimals. I guess this is equivalent to setting WorkingPrecision to the maximum number of decimals in the parameters.

U is created using Interpolation, with a 6x6x6 grid around {0,0,0}. If I use a 3x3x3 grid, then I can set PrecisionGoal and AccuracyGoal to 4 (as opposed to only 2 here).

So, what I have is:

Nintegrate[1/(a (qx^2+qy^2) + c qz^2) * 1/( b(qx^2+qy^2+qz^2) + w) *
Abs[U[qx,qy,qz](qx Z1 + qx Z2 + qx Z3)]^2, {qz, -qo, qo}, {qy, -qo, qo}, {qx,-qo,qo}, WorkingPrecision -> 20,
MinRecursion -> 4, MaxRecursion -> 100, PrecisionGoal -> 4, AccuracyGoal -> 4,
Exclusions -> {{0, 0, 0}, b (qx^2 + qy^2 + qz^2) + w == 0},
Method -> { "SymbolicPreprocessing", "OscillatorySelection" -> False ,
Method -> {"GlobalAdaptive", "MaxErrorIncreases" -> 10000}}]

a=5, c=4.98, b=-0.23, Z1=Z2=3, Z3=-3.1, qo=0.1, w=0.00368. I can include the values that are used to construct the interpolation function U, and the definition of U, but that involves 800 lines.

Any ideas? I was thinking about using the trapezoidal method. Or maybe use Boole to do the integral at both sides of the b(qx^2+qy^2+qz^2) + w == 0 singularity. I am now running calculations using variations of PrecisionGoal and MinRecursion, but I think there wasn't a problem with the calculation around (0,0,0}. The problem is the b(qx^2+qy^2+qz^2) + w == 0.

Edit: I'm not sure if I should include this as a comment or as an edit here, but after I started to doubt Mathematica (considering there was some post that asked about how can we trust the results of NIntegrate), I realized that the singularity converges with a PrincipalValue. So I think my question reduces to this question: How to do multi-dimensional principal value integration?. It seems I have to switch to spherical coordinates, which I wanted to avoid.

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First, in general, I would advise you not to trust numerical algorithms. If there are doubts about the outcomes then solve the same problem with different (numerical or not) methods and see do their results agree.

For the integral in the question I assume you can evaluate it with several different invocations of the Monte Carlo method and compare the results. If that fails (no agreement of the results or the precision is too low) then you have to change your integration in such a way that you would be able to apply NIntegrate's PrincipalValue. (As suggested.)

To be clear, consider this scenario. If the integral had only one singularity at a point p, you can find a plane passing through it, say, x = p1, define a function F that integrates over the (y,z) sub-domain for a fixed x and then do Principal Value integration of F[x] over the x-interval with the singular point being p1.

Update

I was thinking more about the problem in the question in a more general form:

How to tackle multi-dimensional Principal Value numerical integration when the integrand is hard to compute and symbolically manipulate?

(I have encountered and researched similar questions before while working for WRI.)

I think some the code below might help. The general idea is to use the region partition done by PiecewiseNIntegrate (used internally by NIntegrate) and organize a Principal Value integration process by computing integrals over them. Additionally, that partitioning can help see the evaluation points in low dimensions.

The examples below are in 2D by they also work in 3D.

Let us define a function that partitions the region into two regions over a specified (hyper-)sphere:

Clear[SubtractBall];
SubtractBall[ranges_, center_, radius_, normFunction_: (Norm[#, 2] &), offset_: 0] :=
  Module[{vars},
   vars = First /@ ranges;
   {Rest /@ 
     Simplify`PiecewiseNIntegrate[
      Boole[normFunction[vars - center] <= radius - offset], 
      ranges, {}, {}], 
    Rest /@ Simplify`PiecewiseNIntegrate[
      Boole[normFunction[vars - center] > radius + offset], 
      ranges, {}, {}]}
   ];

The function returns two lists, the first with ranges describing the inside of the (hyper)ball, the second the ranges describing the outsider of the ball.

Let us define couple of functions for the demonstrations below:

Clear[f, g, c];
f[x_, y_] := 1/(Abs[x] + Abs[y]);

c = 1/2;
g[x_, y_] := 1/(x^2 + y^2) 1/(x^2 + y^2 - c)

Here we split the integration region $x$ in $[-1,1]$ and $y$ in $[-1,1]$ in two over the circle (surface) $x^2+y^2-c=0$ where we have singularity for $g(x,y)$ and then split over a small circle (sphere) $x^2+y^2=0.1$ around the singular point $(0,0)$. Note that the region splitting is being careful around the singular surface using the offset 1/50.

ranges = {{x, -1, 1}, {y, -1, 1}};
surfaceSplitRanges = SubtractBall[ranges, {0, 0}, Sqrt[c], Norm, 1/50];
pointSplitRanges = 
  SubtractBall[surfaceSplitRanges[[1, 1]], {0, 0}, Sqrt[c]/5, Norm];
newRanges = Append[pointSplitRanges, surfaceSplitRanges[[2]]];
integrationRegions = 
  Map[ImplicitRegion[True, #] &, Apply[Join, newRanges]];
newRanges

Here is a plot of the combined regions:

enter image description here

Let us do numerical integration over these regions.

regionHeader = 
  RegionPlot[#, PlotRange -> (Rest /@ ranges), ImageSize -> Tiny] & /@ integrationRegions;

Grid[Prepend[
  Table[NIntegrate[f[x, y], Evaluate[Sequence @@ #], 
      PrecisionGoal -> 2.2, Method -> "AdaptiveMonteCarlo"] & /@ 
    Apply[Join, newRanges], {5}], regionHeader]]

This image shows results for the different integrands (f and g) and different methods.

enter image description here

As expected "AdaptiveMonteCarlo" would vary a lot in the region with singularity, and the Automatic method ("GlobalAdaptive") would give up.

Next let us see the sampling integration points used by NIntegrate.

Needs["Integration`NIntegrateUtilities`"]

inactiveIntegrals = 
  Map[Inactive[NIntegrateSamplingPoints], 
   Apply[Inactive[NIntegrate], 
      Join[{f[x, y]}, #, {PrecisionGoal -> 6, 
        Method -> {Automatic, "SymbolicProcessing" -> 0}}]] & /@ 
    Apply[Join, newRanges]];

(It is probably instructive to see how inactiveIntegrals looks like.)

Here are the sampling points with the Automatic method and the method "AdaptiveMonteCarlo":

Grid[{ListPlot[#[[All, 1]] /. Point[x_] :> x, PlotRange -> All, 
     AspectRatio -> Automatic, ImageSize -> Medium] & /@ {Activate[
     inactiveIntegrals], 
    Activate[
     inactiveIntegrals /. {Automatic -> 
        "AdaptiveMonteCarlo", (PrecisionGoal -> _) -> (PrecisionGoal-> 2.4)}]}}]

enter image description here

Now let us repeat the above integrations with the singular function the singular points of which were used for the region splitting:

inactiveIntegrals = 
  Map[Inactive[NIntegrateSamplingPoints], 
   Apply[Inactive[NIntegrate], 
      Join[{g[x, y]}, #, {PrecisionGoal -> 2.2, 
        Method -> {"AdaptiveMonteCarlo", "SymbolicProcessing" -> 0, 
          MaxPoints -> 10000}}]] & /@ Apply[Join, newRanges]];
grSP = Activate[inactiveIntegrals];

ListPlot[Map[RandomSample[#, Min[Length[#], 5000]] &, 
  grSP[[All, 1]] /. Point[x_] :> x], PlotRange -> All, 
 AspectRatio -> Automatic]

enter image description here

At this point we should be able to program the Principal Value integration by advancing the integration ranges to be closer to the singular surface. (We still need to figure out how to deal with the singular point $(0,0)$.)

This PrincipalValue integration might be better facilitated by a function that partitions the integration region into two regions outside of the singularity circle and two regions inside of the singularity circle. I.e. a function like this:

Clear[PiecewiseRings];
PiecewiseRings[ranges_, center_, radius_, 
   normFunction_: (Norm[#, 2] &), offset_: 0] :=
  Module[{vars},
   vars = First /@ ranges;
   Map[Rest,
    {Simplify`PiecewiseNIntegrate[
      Boole[normFunction[vars - center] <= radius - offset], 
      ranges, {}, {}],
     Simplify`PiecewiseNIntegrate[
      Boole[radius - offset < normFunction[vars - center] <= radius], 
      ranges, {}, {}],
     Simplify`PiecewiseNIntegrate[
      Boole[radius < normFunction[vars - center] <= radius + offset], 
      ranges, {}, {}],
     Simplify`PiecewiseNIntegrate[
      Boole[radius + offset < normFunction[vars - center]], 
      ranges, {}, {}]}, {2}]
   ];

With the lists of regions returned by this function we do the Principal Value integration with the second and third lists and a standard integration with the others.

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  • $\begingroup$ I don't think MonteCarlo or any method that doesn't use the principal value will work, in the same way that it doesn't work for the integral of 1/x. In spherical coordinates one ends up having the integral of dq/(q^2+w/b), which is of the dx/x type (the edit was mine :P but I thought I was logged in). However, I will use your suggestion when I have some singularity whose integral doesn't diverge on each side. $\endgroup$ – wikiwert Sep 23 '15 at 3:11
  • $\begingroup$ I guess this is what comes of having basically written NIntegrate. Wow. $\endgroup$ – march Sep 24 '15 at 5:34
  • 1
    $\begingroup$ Hey, thanks for the detailed reply! I'll have to read it later. I was actually thinking about writing the solution I decided to implement in a few days when I get more time; now I should finish rounding up what I have. But what I ended up doing is evaluating the interpolating functions in the singularity surface (narrow strip), since they vary smoothly there. And I just have dq/(q^2+w/b) which I can solve analytically. So in this way I treat the hard (singularity) part analytically, and the rest I do with NIntegrate without needing to change coordinates :), using Exclusions->{0,0,0}. $\endgroup$ – wikiwert Sep 24 '15 at 18:23
  • $\begingroup$ Thanks for your feedback, guys! @wikiwert it seems that the solution you outlined is very similar to the one I am proposing. I am also trying to avoid the coordinate change. $\endgroup$ – Anton Antonov Sep 25 '15 at 1:21
  • $\begingroup$ Silly thing...but I couldn't even find PiecewiseNIntegrate in the documentation. I'll have to read for some time before I can understand the syntax. But mainly, I don't know how to go about using PrincipalValue for two lists. $\endgroup$ – wikiwert Sep 28 '15 at 7:33
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So as I posted in the Edit, the initial problem was that I was trying to integrate a function of the form 1/x around 0. In this case, as I will describe later, it corresponds to integrating around the singularity given by b(qx^2+qy^2+qz^2) + w ==0. The integral diverges on each side and naively integrating doesn't work. We need some other method, like taking a principal value. But I ended up using another approach. You can find a summary of this answer, giving the basic idea for this method, in one of the comments to Anton Antonov's reply. We have the integral of

1/(a (qx^2+qy^2) + c qz^2) * 1/( b(qx^2+qy^2+qz^2) + w) *
Abs[U[qx,qy,qz](qx Z1 + qx Z2 + qx Z3)]^2

We are interested in dealing with the integral around the singularity surface, so we consider a narrow strip given by Sqrt[w/Abs[b]]-D < q < Sqrt[w/Abs[b]]+D. In spherical coordinates, qx=q Sin[\Theta] Cos[\Phi] etc. and we have a q^2 factor coming from the volume element in spherical coordinates. The q factors cancel each other and the interpolating function U varies smoothly in the narrow strip, so we can evaluate it at q=Sqrt[w/Abs[b]] and take it outside of the integral. So we have, doing the integral by HAND,

Integrate[1/(b q^2 + w),w] = 1/(2b)(Log[Abs[q-Sqrt[-b/w]]]-Log[Abs[q+Sqrt[-b/w]]])

And then we just evaluate in Sqrt[w/Abs[b]]-D and Sqrt[w/Abs[b]]+D. In this way, we dealt with the singularity analytically. Then, to do the "angular" subsequent integrals, we use Boole[(Sqrt[w/Abs[b]] - D)^2 <= qx^2 + qy^2 + qz^2 <= (Sqrt[w/Abs[b]] + D)^2 ]. I am using the squares because when taking the square root to define the radius more explicitly, Mathematica was taking much longer in simple examples. We had used spherical coordinates to get to this radial integral. But this would require doing a coordinate transformation of the field U. I want to avoid this. We have to do the integral in the angular coordinates θ and ϕ of:

1/(a Sin[θ^2 + c Cos[θ]^2) *
Abs[U[qx,qy,qz](Sin[θ Cos[ϕ] Z1 + Sin[θ Sin[ϕ] Z2 + Cos[θ Z3)]^2

To go back to Cartesian, we "multiply and divide by q=Sqrt[w/Abs[b]]". As the strip is narrow, we can replace q by Sqrt[w/Abs[b]]. For example, Cos[θ ≃ q/Sqrt[w/Abs[b]]Cos[θ= qz/Sqrt[w/Abs[b]]. We also have to divide by the width 2 D, because we are only doing the angular integral; it would otherwise correspond to be doing additionally a radial integral of width 2 D, which we have already done. So, we have:

1/(2 D) NIntegrate[(w/Abs[b] 1/(a (qx^2+qy^2) + c qz^2))^2
Abs[Sqrt[Abs[b]/w] U[qx,qy,qz](qx Z1 + qx Z2 + qx Z3)]^2
Boole[(Sqrt[w/Abs[b]) - D)^2 <= qx^2 + qy^2 + qz^2 <=(Sqrt[w/Abs[b]) + D)^2 ] 4,
{qx, -qo, qo}, {qy, -qo, qo}, {qz, -qo, qo}, WorkingPrecision -> 20, 
MinRecursion -> a, PrecisionGoal -> c, AccuracyGoal -> c] // Timing

This is multiplied by what we had obtained for the radial integral.

The integral in the outer region can be done with no problems.

Finally, the inner integral can also be done without problems, WITHOUT using Exclusions->{0,0,0}. {0,0,0} is a singularity in principle. However, it is not in spherical coordinates. When I specified PrecisionGoal and AccuracyGoal to 4 with Exclusions->{0,0,0}, the integral didn't converge. So, I don't know what a precise statement would be, but if we have a "benign" singularity or some system of coordinates in which we can get rid of the singularity, then using Exclusions may cause problems. This reminds me of General Relativity and the use of a scalar (that is, a quantity independent of the system of coordinates) to determine if there is really a singularity.

So, to sum up, we do the hard part analytically and the rest by just using NIntegrate.

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