Comment 1 by Michael Wimmer, Jul 22, 2013

I'd like to add that this is not only a Mac-specifc problem. It turns out that I can reproduce this error also on a Linux machine, when linking with Lapack version 3.2.1. For versions 3.2.2 and higher everything seems to work. The problem in fact arises in DSEUPD (the output of DSAUPD seemed to be identical for all Lapack versions). I suspect that the cause is the Lapack routine DGEQR2: at least, this routine used by DSEUPD was changed from 3.2.1 to 3.2.1: see bug0051 in http://www.netlib.org/lapack/lapack-3.2.2.html (however the bug report is about DGEES which used DGEQR2; the Lapack authors claimed that DGEQR2 in principle did work right, just some "-" sign conventions changed). It's not clear to me if the bug is due to ARPACK or LAPACK, but that information might help nailing it down.

Comment 2 by pv, Jul 22, 2013

I checked some time ago the QR decomposition returned by DGEQR2 for the matrix used in DSEUPD, and while it was different with Accelerate (the second Householder vector looks a bit funky), it still seemed to be a valid QR decomposition.

- qrcheck.f90 - 1.93 kB

Comment 3 by Michael Wimmer, Jul 22, 2013

That QR decomposition is interesting! In fact, I now start to believe that this is an ARPACK bug: If I remove the "eigenvector purification step", I get in all cases the good result. Provided that I read the code correctly, for the "purification step" the last entries in the Householder vectors are used (stored in the last row if the ncv*ncv matrix stored in workl(iq)). This is fishy by itself, as the Householder vectors without the corresponding multipliers (stored in workl(iw+ncv)) do not mean anything. In particular, what confuses me completely is that dseupd performs a QR decomposition of a matrix that is in my opinion always orthogonal to begin with: it is the eigenvector matrix of a symmetric tridiagonal matrix (computed by dsteqr) modulo some column interchanges. Hence, that matrix should always be orthogonal ... One sees this for the particular example in the qrcheck.f90 program uploaded by pv. The matrix to be orthogonalized is already orthogonal. This corresponds to some tau's (Householder multipliers) being either -1 (for lapack versions > 3.2.1) or 0 (for lapack version 3.2.1). For tau=-1, the last entry of the Householder vector is always 0 if I'm right, and such this mentioned "purification step" doesn't do anything. If tau=0, the last entry can be anything (which happens in the current example to be a large number), and consequently, the purification step makes a large error. Now, that analysis may very well be incomplete, I neither fully understand the algorithm, nor the code ...

Comment 4 by Michael Wimmer, Jul 25, 2013

I think I do have an understanding of the problem now. It clearly is an ARPACK bug which potentially could have more consequences (or maybe not, see below). I will document my thoughts in detail below (most of it is just what's written in the user guide) to have it all in one place. ARPACK is pretty complicated stuff, and so I'd like to be rather explicit. According to the Arpack user guide, DSEUPD does the following (with regard to the eigenvectors): 1. It recieves the input of DSAUPD, which found an Arnoldi factorization of the form A V = V T + resid e_NCV^T where A is the original matrix (or, in general, the linear operator to be diagonalized, e.g. in shift-and-invert mode), V an orthogonal matrix, T a tridiagonal matrix, resid a vector and e_NCV the NCVth unit vector. 2. DSEUPD diagonalizes T (with eigenvalues theta); its eigenvectors form the orthogonal matrix Q = (q_1|...|q_NCV) (with q_i the columns of Q) 3. The eigenvectors of A are found (after possibly sorting the eigenvalues) as the first few columns of V Q. 4. Finally, the "purification step" consists of applying A once to the eigenvector x_i = V q_i and then normalizing. This can be done without applying A directly, as A x_i = theta_i x_i + resid e_NCV^T q_i (from the Arnoldi factorization) [User guide 4.5.2] This algorithm is implemented in DSEUPD as follows: 1. The tridiagonal matrix T is stored in workl(ihd) and workl(ihb) (diagonal and subdiagonal) 2. The tridiagonal matrix T is diagonalized by the LAPACK routine DSTEQR; the NCV x NCV orthogonal matrix Q is stored in workl(iq) 3. The product V Q is formed as follows: First, a QR decomposition of W is computed by DGEQR2; since Q is already orthogonal to machine precision, this corresponds to replacing Q by a representation of Householder reflections. According to the user guide, this has the advantage that the multiplication (application of the Householder reflections) can be done inplace. (This step confused me at first, but it makes sense if you assume that memory is the main problem; otherwise it's a pretty expensive way to do a matrix multiplication) The Householder vectors are stored in the lower triangle of workl(iq), *overwriting the previously stored matrix Q*. The multipliers (tau) are stored in workl(iw+ncv). 4. Finally, note that the purification step involves only the last row of the matrix Q (because of the unit vector e_NCV). The intention of ARPACK is apparently to apply this step as an update by an outer product (using DGER) to the eigenvectors. For this, the last row of the matrix stored in workl(iq) is used: workl(iq+k*ldq+ncv-1), and a division by theta_i is done (note that in principle, one should really properly normalize here, the division by theta is only an approximation.). This *would* be the correct thing, *if* workl(iq) would still hold the matrix Q. However, it has been overwritten in step 3 by the Householder vectors. This, I believe, is the bug that causes the problem. Essentially, what I am saying is that the eigenvector purification step never worked. So why did this bug never show before? For this it is necessary to consider the criterion ARPACK uses to assess convergence [user guide 4.6]. Essentially, it is that an eigenvector x_i is considered converged if ||resid|| |e_NCV^T q_i| is almost zero. But that means, that also the term resid e_NCV^T q_i in the purification step is very small (either resid small, or the last row of Q very small). The problematic case now is if the last row if Q is small. In the standard QR decomposition in all LAPACK versions except 3.2 and 3.2.1 the Householder reflector is done in such a way to maximize the value of tau, so that tau>0 (except if the vector to eliminate is exactly 0). Since the Householder vector is proportional to the the column that it should eliminate, this means that the last entry in the Householder vector is also almost zero. Hence, the eigenvector purification step doesn't do anything. In the case of Lapack 3.2 and 3.2.1 however, it can happen that tau is chosen almost 0. Then, the Householder vectors will have sometimes finite entries everywhere, in particular in the last row, *although* the last row of Q was essentially zero. The QR decomposition then itself still is fine (as shown by pv's example above)! The bug in the purification step however then messes up the eigenvectors. Since the exact conventions how a Householder reflector is represented might be different for different implementations of the LAPACK standard, the bug should definitely be fixed (even if apparently only Apple uses Lapack 3.2.1 any more). Finally one aspect that I haven't been able to pin down precisely: From the arguments above it is clear that the eigenvector purification step is not necessary for a regular eigenproblem (as the convergence criterion also implies that the purification step leaves the eigenvectors the same up to machine precision). In fact this is also what the user guide states: the purification step can be necessary if one has a generalized eigenproblem with a non-invertible matrix M. (Then, I guess, the norms ||..|| are taken with respect to M, and ||resid||=0 might not imply resid=0). From what I said above, we would expect to see a wrong result *for any Lapack version*. However, right now I have failed to come up with an example where the eigenvector purification step would be needed at all.

Comment 5 by pv, Jul 25, 2013

That explanation sounds to correct to me. The code indeed doesn't do what is explained in the user guide. The last row of the eigenvector matrix Q is reconstructed immediately after the QR decomposition. The work space used to store the TAU values of the QR decomposition seems to be unused in the latter part of the routine, and could be used to store a copy of the last row. Tentative patch doing this: https://github.com/pv/arpack-ng/compare/fix-1259 Needs still double-checking, however, but at least this makes Scipy's test suite to pass again.

Comment 6 by Michael Wimmer, Jul 26, 2013

The code in the above commit does look correct. There is one issue though which still bothers me, and that is the normalization of the vectors after applying the purification step. The eigenvectors x_i are divided by theta_i after applying A. That gives the correct normalization only if the effect of purification is neglible anyways ... It would be really good to see an example where the purification step actually does something significant.

Comment 7 by pv, Jul 26, 2013

From the literature cited in the ARPACK user guide, I get the impression that this correction is mostly relevant for generalized eigenvalue problems when the B-matrix is badly conditioned. An example case adapted from Meerbergen & Spence (1997) is attached. The correction term applied in DSEUPD is of order 1e-3, and can be made bigger with larger `n` and `m`. However, it also seems that ARPACK is not behaving very robustly for these problems. The correction may help a bit, but it's also seems quite easy to get bogus results without warning for this class of problems.

- geneig-correction.py - 1.14 kB - view

Comment 8 by Jordi Gutiérrez Hermoso, Aug 28, 2013

Thanks, I've pulled in your change.

**Status:**Fixed

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Reported by pv, Jul 1, 2013