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37 #include "eigensolver.h"
39 #include "gromacs/legacyheaders/types/simple.h"
40 #include "gromacs/legacyheaders/gmx_fatal.h"
42 #include "gromacs/linearalgebra/sparsematrix.h"
43 #include "gromacs/utility/smalloc.h"
45 #include "gmx_lapack.h"
46 #include "gmx_arpack.h"
58 int il, iu, m, iw0, info;
75 /* Make jobz point to the character "V" if eigenvectors
76 * should be calculated, otherwise "N" (only eigenvalues).
78 jobz = (eigenvectors != NULL) ? "V" : "N";
80 /* allocate lapack stuff */
84 /* First time we ask the routine how much workspace it needs */
89 /* Convert indices to fortran standard */
93 /* Call LAPACK routine using fortran interface. Note that we use upper storage,
94 * but this corresponds to lower storage ("L") in Fortran.
97 F77_FUNC(dsyevr, DSYEVR) (jobz, "I", "L", &n, a, &n, &vl, &vu, &index_lower, &index_upper,
98 &abstol, &m, eigenvalues, eigenvectors, &n,
99 isuppz, &w0, &lwork, &iw0, &liwork, &info);
101 F77_FUNC(ssyevr, SSYEVR) (jobz, "I", "L", &n, a, &n, &vl, &vu, &index_lower, &index_upper,
102 &abstol, &m, eigenvalues, eigenvectors, &n,
103 isuppz, &w0, &lwork, &iw0, &liwork, &info);
109 gmx_fatal(FARGS, "Internal errror in LAPACK diagonalization.");
121 F77_FUNC(dsyevr, DSYEVR) (jobz, "I", "L", &n, a, &n, &vl, &vu, &index_lower, &index_upper,
122 &abstol, &m, eigenvalues, eigenvectors, &n,
123 isuppz, work, &lwork, iwork, &liwork, &info);
125 F77_FUNC(ssyevr, SSYEVR) (jobz, "I", "L", &n, a, &n, &vl, &vu, &index_lower, &index_upper,
126 &abstol, &m, eigenvalues, eigenvectors, &n,
127 isuppz, work, &lwork, iwork, &liwork, &info);
136 gmx_fatal(FARGS, "Internal errror in LAPACK diagonalization.");
144 sparse_parallel_eigensolver(gmx_sparsematrix_t * A,
158 int ido, info, lworkl, i, ncv, dovec;
164 MPI_Comm_size( MPI_COMM_WORLD, &nnodes );
165 MPI_Comm_rank( MPI_COMM_WORLD, &rank );
167 if (eigenvectors != NULL)
184 for (i = 0; i < 11; i++)
186 iparam[i] = ipntr[i] = 0;
189 iparam[0] = 1; /* Don't use explicit shifts */
190 iparam[2] = maxiter; /* Max number of iterations */
191 iparam[6] = 1; /* Standard symmetric eigenproblem */
193 lworkl = ncv*(8+ncv);
195 snew(workd, (3*n+4));
200 /* Use machine tolerance - roughly 1e-16 in double precision */
204 fprintf(stderr, "Calculation Ritz values and Lanczos vectors, max %d iterations...\n", maxiter);
210 F77_FUNC(pdsaupd, PDSAUPD) (&ido, "I", &n, "SA", &neig, &abstol,
211 resid, &ncv, v, &n, iparam, ipntr,
212 workd, iwork, workl, &lworkl, &info);
214 F77_FUNC(pssaupd, PSSAUPD) (&ido, "I", &n, "SA", &neig, &abstol,
215 resid, &ncv, v, &n, iparam, ipntr,
216 workd, iwork, workl, &lworkl, &info);
218 if (ido == -1 || ido == 1)
220 gmx_sparsematrix_vector_multiply(A, workd+ipntr[0]-1, workd+ipntr[1]-1);
223 fprintf(stderr, "\rIteration %4d: %3d out of %3d Ritz values converged.", iter++, iparam[4], neig);
225 while (info == 0 && (ido == -1 || ido == 1));
227 fprintf(stderr, "\n");
231 "Maximum number of iterations (%d) reached in Arnoldi\n"
232 "diagonalization, but only %d of %d eigenvectors converged.\n",
233 maxiter, iparam[4], neig);
237 gmx_fatal(FARGS, "Unspecified error from Arnoldi diagonalization:%d\n", info);
241 /* Extract eigenvalues and vectors from data */
242 fprintf(stderr, "Calculating eigenvalues and eigenvectors...\n");
245 F77_FUNC(pdseupd, PDSEUPD) (&dovec, "A", select, eigenvalues, eigenvectors,
246 &n, NULL, "I", &n, "SA", &neig, &abstol,
247 resid, &ncv, v, &n, iparam, ipntr,
248 workd, workl, &lworkl, &info);
250 F77_FUNC(psseupd, PSSEUPD) (&dovec, "A", select, eigenvalues, eigenvectors,
251 &n, NULL, "I", &n, "SA", &neig, &abstol,
252 resid, &ncv, v, &n, iparam, ipntr,
253 workd, workl, &lworkl, &info);
266 sparse_eigensolver(gmx_sparsematrix_t * A,
280 int ido, info, lworkl, i, ncv, dovec;
286 MPI_Comm_size( MPI_COMM_WORLD, &n );
289 sparse_parallel_eigensolver(A, neig, eigenvalues, eigenvectors, maxiter);
294 if (eigenvectors != NULL)
311 for (i = 0; i < 11; i++)
313 iparam[i] = ipntr[i] = 0;
316 iparam[0] = 1; /* Don't use explicit shifts */
317 iparam[2] = maxiter; /* Max number of iterations */
318 iparam[6] = 1; /* Standard symmetric eigenproblem */
320 lworkl = ncv*(8+ncv);
322 snew(workd, (3*n+4));
327 /* Use machine tolerance - roughly 1e-16 in double precision */
331 fprintf(stderr, "Calculation Ritz values and Lanczos vectors, max %d iterations...\n", maxiter);
337 F77_FUNC(dsaupd, DSAUPD) (&ido, "I", &n, "SA", &neig, &abstol,
338 resid, &ncv, v, &n, iparam, ipntr,
339 workd, iwork, workl, &lworkl, &info);
341 F77_FUNC(ssaupd, SSAUPD) (&ido, "I", &n, "SA", &neig, &abstol,
342 resid, &ncv, v, &n, iparam, ipntr,
343 workd, iwork, workl, &lworkl, &info);
345 if (ido == -1 || ido == 1)
347 gmx_sparsematrix_vector_multiply(A, workd+ipntr[0]-1, workd+ipntr[1]-1);
350 fprintf(stderr, "\rIteration %4d: %3d out of %3d Ritz values converged.", iter++, iparam[4], neig);
352 while (info == 0 && (ido == -1 || ido == 1));
354 fprintf(stderr, "\n");
358 "Maximum number of iterations (%d) reached in Arnoldi\n"
359 "diagonalization, but only %d of %d eigenvectors converged.\n",
360 maxiter, iparam[4], neig);
364 gmx_fatal(FARGS, "Unspecified error from Arnoldi diagonalization:%d\n", info);
368 /* Extract eigenvalues and vectors from data */
369 fprintf(stderr, "Calculating eigenvalues and eigenvectors...\n");
372 F77_FUNC(dseupd, DSEUPD) (&dovec, "A", select, eigenvalues, eigenvectors,
373 &n, NULL, "I", &n, "SA", &neig, &abstol,
374 resid, &ncv, v, &n, iparam, ipntr,
375 workd, workl, &lworkl, &info);
377 F77_FUNC(sseupd, SSEUPD) (&dovec, "A", select, eigenvalues, eigenvectors,
378 &n, NULL, "I", &n, "SA", &neig, &abstol,
379 resid, &ncv, v, &n, iparam, ipntr,
380 workd, workl, &lworkl, &info);