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40 #include "eigensolver.h"
42 #include "gromacs/linearalgebra/sparsematrix.h"
43 #include "gromacs/utility/fatalerror.h"
44 #include "gromacs/utility/real.h"
45 #include "gromacs/utility/smalloc.h"
47 #include "gmx_arpack.h"
48 #include "gmx_lapack.h"
50 void eigensolver(real* a, int n, int index_lower, int index_upper, real* eigenvalues, real* eigenvectors)
71 /* Make jobz point to the character "V" if eigenvectors
72 * should be calculated, otherwise "N" (only eigenvalues).
74 jobz = (eigenvectors != nullptr) ? "V" : "N";
76 /* allocate lapack stuff */
80 /* First time we ask the routine how much workspace it needs */
85 /* Convert indices to fortran standard */
89 /* Call LAPACK routine using fortran interface. Note that we use upper storage,
90 * but this corresponds to lower storage ("L") in Fortran.
93 F77_FUNC(dsyevr, DSYEVR)
94 (jobz, "I", "L", &n, a, &n, &vl, &vu, &index_lower, &index_upper, &abstol, &m, eigenvalues,
95 eigenvectors, &n, isuppz, &w0, &lwork, &iw0, &liwork, &info);
97 F77_FUNC(ssyevr, SSYEVR)
98 (jobz, "I", "L", &n, a, &n, &vl, &vu, &index_lower, &index_upper, &abstol, &m, eigenvalues,
99 eigenvectors, &n, isuppz, &w0, &lwork, &iw0, &liwork, &info);
105 gmx_fatal(FARGS, "Internal errror in LAPACK diagonalization.");
108 lwork = static_cast<int>(w0);
117 F77_FUNC(dsyevr, DSYEVR)
118 (jobz, "I", "L", &n, a, &n, &vl, &vu, &index_lower, &index_upper, &abstol, &m, eigenvalues,
119 eigenvectors, &n, isuppz, work, &lwork, iwork, &liwork, &info);
121 F77_FUNC(ssyevr, SSYEVR)
122 (jobz, "I", "L", &n, a, &n, &vl, &vu, &index_lower, &index_upper, &abstol, &m, eigenvalues,
123 eigenvectors, &n, isuppz, work, &lwork, iwork, &liwork, &info);
132 gmx_fatal(FARGS, "Internal errror in LAPACK diagonalization.");
138 void sparse_parallel_eigensolver(gmx_sparsematrix_t* A, int neig, real* eigenvalues, real* eigenvectors, int maxiter)
148 int ido, info, lworkl, i, ncv, dovec;
154 MPI_Comm_size(MPI_COMM_WORLD, &nnodes);
155 MPI_Comm_rank(MPI_COMM_WORLD, &rank);
157 if (eigenvectors != NULL)
174 for (i = 0; i < 11; i++)
176 iparam[i] = ipntr[i] = 0;
179 iparam[0] = 1; /* Don't use explicit shifts */
180 iparam[2] = maxiter; /* Max number of iterations */
181 iparam[6] = 1; /* Standard symmetric eigenproblem */
183 lworkl = ncv * (8 + ncv);
185 snew(workd, (3 * n + 4));
190 /* Use machine tolerance - roughly 1e-16 in double precision */
194 fprintf(stderr, "Calculation Ritz values and Lanczos vectors, max %d iterations...\n", maxiter);
200 F77_FUNC(pdsaupd, PDSAUPD)
201 (&ido, "I", &n, "SA", &neig, &abstol, resid, &ncv, v, &n, iparam, ipntr, workd, iwork,
202 workl, &lworkl, &info);
204 F77_FUNC(pssaupd, PSSAUPD)
205 (&ido, "I", &n, "SA", &neig, &abstol, resid, &ncv, v, &n, iparam, ipntr, workd, iwork,
206 workl, &lworkl, &info);
208 if (ido == -1 || ido == 1)
210 gmx_sparsematrix_vector_multiply(A, workd + ipntr[0] - 1, workd + ipntr[1] - 1);
213 fprintf(stderr, "\rIteration %4d: %3d out of %3d Ritz values converged.", iter++, iparam[4], neig);
215 } while (info == 0 && (ido == -1 || ido == 1));
217 fprintf(stderr, "\n");
221 "Maximum number of iterations (%d) reached in Arnoldi\n"
222 "diagonalization, but only %d of %d eigenvectors converged.\n",
223 maxiter, iparam[4], neig);
227 gmx_fatal(FARGS, "Unspecified error from Arnoldi diagonalization:%d\n", info);
231 /* Extract eigenvalues and vectors from data */
232 fprintf(stderr, "Calculating eigenvalues and eigenvectors...\n");
235 F77_FUNC(pdseupd, PDSEUPD)
236 (&dovec, "A", select, eigenvalues, eigenvectors, &n, NULL, "I", &n, "SA", &neig, &abstol, resid,
237 &ncv, v, &n, iparam, ipntr, workd, workl, &lworkl, &info);
239 F77_FUNC(psseupd, PSSEUPD)
240 (&dovec, "A", select, eigenvalues, eigenvectors, &n, NULL, "I", &n, "SA", &neig, &abstol, resid,
241 &ncv, v, &n, iparam, ipntr, workd, workl, &lworkl, &info);
253 void sparse_eigensolver(gmx_sparsematrix_t* A, int neig, real* eigenvalues, real* eigenvectors, int maxiter)
263 int ido, info, lworkl, i, ncv, dovec;
269 MPI_Comm_size(MPI_COMM_WORLD, &n);
272 sparse_parallel_eigensolver(A, neig, eigenvalues, eigenvectors, maxiter);
277 if (eigenvectors != nullptr)
294 for (i = 0; i < 11; i++)
296 iparam[i] = ipntr[i] = 0;
299 iparam[0] = 1; /* Don't use explicit shifts */
300 iparam[2] = maxiter; /* Max number of iterations */
301 iparam[6] = 1; /* Standard symmetric eigenproblem */
303 lworkl = ncv * (8 + ncv);
305 snew(workd, (3 * n + 4));
310 /* Use machine tolerance - roughly 1e-16 in double precision */
314 fprintf(stderr, "Calculation Ritz values and Lanczos vectors, max %d iterations...\n", maxiter);
320 F77_FUNC(dsaupd, DSAUPD)
321 (&ido, "I", &n, "SA", &neig, &abstol, resid, &ncv, v, &n, iparam, ipntr, workd, iwork,
322 workl, &lworkl, &info);
324 F77_FUNC(ssaupd, SSAUPD)
325 (&ido, "I", &n, "SA", &neig, &abstol, resid, &ncv, v, &n, iparam, ipntr, workd, iwork,
326 workl, &lworkl, &info);
328 if (ido == -1 || ido == 1)
330 gmx_sparsematrix_vector_multiply(A, workd + ipntr[0] - 1, workd + ipntr[1] - 1);
333 fprintf(stderr, "\rIteration %4d: %3d out of %3d Ritz values converged.", iter++, iparam[4], neig);
335 } while (info == 0 && (ido == -1 || ido == 1));
337 fprintf(stderr, "\n");
341 "Maximum number of iterations (%d) reached in Arnoldi\n"
342 "diagonalization, but only %d of %d eigenvectors converged.\n",
343 maxiter, iparam[4], neig);
347 gmx_fatal(FARGS, "Unspecified error from Arnoldi diagonalization:%d\n", info);
351 /* Extract eigenvalues and vectors from data */
352 fprintf(stderr, "Calculating eigenvalues and eigenvectors...\n");
355 F77_FUNC(dseupd, DSEUPD)
356 (&dovec, "A", select, eigenvalues, eigenvectors, &n, nullptr, "I", &n, "SA", &neig, &abstol,
357 resid, &ncv, v, &n, iparam, ipntr, workd, workl, &lworkl, &info);
359 F77_FUNC(sseupd, SSEUPD)
360 (&dovec, "A", select, eigenvalues, eigenvectors, &n, nullptr, "I", &n, "SA", &neig, &abstol,
361 resid, &ncv, v, &n, iparam, ipntr, workd, workl, &lworkl, &info);