ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

convert linalg library from Fortran to C++

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-12-28 13:18:38 -05:00
parent 7cceabe5bd
commit c5a87f75d6
410 changed files with 80736 additions and 30 deletions
Download Patch File Download Diff File Expand all files Collapse all files

440
lib/linalg/dsyevd.cpp Normal file
View File

@ -0,0 +1,440 @@
/* fortran/dsyevd.f -- translated by f2c (version 20200916).
You must link the resulting object file with libf2c:
on Microsoft Windows system, link with libf2c.lib;
on Linux or Unix systems, link with .../path/to/libf2c.a -lm
or, if you install libf2c.a in a standard place, with -lf2c -lm
-- in that order, at the end of the command line, as in
cc *.o -lf2c -lm
Source for libf2c is in /netlib/f2c/libf2c.zip, e.g.,
http://www.netlib.org/f2c/libf2c.zip
*/
#ifdef __cplusplus
extern "C" {
#endif
#include "lmp_f2c.h"
/* Table of constant values */
static integer c__1 = 1;
static integer c_n1 = -1;
static integer c__0 = 0;
static doublereal c_b17 = 1.;
/* > \brief <b> DSYEVD computes the eigenvalues and, optionally, the left and/or right eigenvectors for SY mat
rices</b> */
/* =========== DOCUMENTATION =========== */
/* Online html documentation available at */
/* http://www.netlib.org/lapack/explore-html/ */
/* > \htmlonly */
/* > Download DSYEVD + dependencies */
/* > <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dsyevd.
f"> */
/* > [TGZ]</a> */
/* > <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dsyevd.
f"> */
/* > [ZIP]</a> */
/* > <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dsyevd.
f"> */
/* > [TXT]</a> */
/* > \endhtmlonly */
/* Definition: */
/* =========== */
/* SUBROUTINE DSYEVD( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, IWORK, */
/* LIWORK, INFO ) */
/* .. Scalar Arguments .. */
/* CHARACTER JOBZ, UPLO */
/* INTEGER INFO, LDA, LIWORK, LWORK, N */
/* .. */
/* .. Array Arguments .. */
/* INTEGER IWORK( * ) */
/* DOUBLE PRECISION A( LDA, * ), W( * ), WORK( * ) */
/* .. */
/* > \par Purpose: */
/* ============= */
/* > */
/* > \verbatim */
/* > */
/* > DSYEVD computes all eigenvalues and, optionally, eigenvectors of a */
/* > real symmetric matrix A. If eigenvectors are desired, it uses a */
/* > divide and conquer algorithm. */
/* > */
/* > The divide and conquer algorithm makes very mild assumptions about */
/* > floating point arithmetic. It will work on machines with a guard */
/* > digit in add/subtract, or on those binary machines without guard */
/* > digits which subtract like the Cray X-MP, Cray Y-MP, Cray C-90, or */
/* > Cray-2. It could conceivably fail on hexadecimal or decimal machines */
/* > without guard digits, but we know of none. */
/* > */
/* > Because of large use of BLAS of level 3, DSYEVD needs N**2 more */
/* > workspace than DSYEVX. */
/* > \endverbatim */
/* Arguments: */
/* ========== */
/* > \param[in] JOBZ */
/* > \verbatim */
/* > JOBZ is CHARACTER*1 */
/* > = 'N': Compute eigenvalues only; */
/* > = 'V': Compute eigenvalues and eigenvectors. */
/* > \endverbatim */
/* > */
/* > \param[in] UPLO */
/* > \verbatim */
/* > UPLO is CHARACTER*1 */
/* > = 'U': Upper triangle of A is stored; */
/* > = 'L': Lower triangle of A is stored. */
/* > \endverbatim */
/* > */
/* > \param[in] N */
/* > \verbatim */
/* > N is INTEGER */
/* > The order of the matrix A. N >= 0. */
/* > \endverbatim */
/* > */
/* > \param[in,out] A */
/* > \verbatim */
/* > A is DOUBLE PRECISION array, dimension (LDA, N) */
/* > On entry, the symmetric matrix A. If UPLO = 'U', the */
/* > leading N-by-N upper triangular part of A contains the */
/* > upper triangular part of the matrix A. If UPLO = 'L', */
/* > the leading N-by-N lower triangular part of A contains */
/* > the lower triangular part of the matrix A. */
/* > On exit, if JOBZ = 'V', then if INFO = 0, A contains the */
/* > orthonormal eigenvectors of the matrix A. */
/* > If JOBZ = 'N', then on exit the lower triangle (if UPLO='L') */
/* > or the upper triangle (if UPLO='U') of A, including the */
/* > diagonal, is destroyed. */
/* > \endverbatim */
/* > */
/* > \param[in] LDA */
/* > \verbatim */
/* > LDA is INTEGER */
/* > The leading dimension of the array A. LDA >= max(1,N). */
/* > \endverbatim */
/* > */
/* > \param[out] W */
/* > \verbatim */
/* > W is DOUBLE PRECISION array, dimension (N) */
/* > If INFO = 0, the eigenvalues in ascending order. */
/* > \endverbatim */
/* > */
/* > \param[out] WORK */
/* > \verbatim */
/* > WORK is DOUBLE PRECISION array, */
/* > dimension (LWORK) */
/* > On exit, if INFO = 0, WORK(1) returns the optimal LWORK. */
/* > \endverbatim */
/* > */
/* > \param[in] LWORK */
/* > \verbatim */
/* > LWORK is INTEGER */
/* > The dimension of the array WORK. */
/* > If N <= 1, LWORK must be at least 1. */
/* > If JOBZ = 'N' and N > 1, LWORK must be at least 2*N+1. */
/* > If JOBZ = 'V' and N > 1, LWORK must be at least */
/* > 1 + 6*N + 2*N**2. */
/* > */
/* > If LWORK = -1, then a workspace query is assumed; the routine */
/* > only calculates the optimal sizes of the WORK and IWORK */
/* > arrays, returns these values as the first entries of the WORK */
/* > and IWORK arrays, and no error message related to LWORK or */
/* > LIWORK is issued by XERBLA. */
/* > \endverbatim */
/* > */
/* > \param[out] IWORK */
/* > \verbatim */
/* > IWORK is INTEGER array, dimension (MAX(1,LIWORK)) */
/* > On exit, if INFO = 0, IWORK(1) returns the optimal LIWORK. */
/* > \endverbatim */
/* > */
/* > \param[in] LIWORK */
/* > \verbatim */
/* > LIWORK is INTEGER */
/* > The dimension of the array IWORK. */
/* > If N <= 1, LIWORK must be at least 1. */
/* > If JOBZ = 'N' and N > 1, LIWORK must be at least 1. */
/* > If JOBZ = 'V' and N > 1, LIWORK must be at least 3 + 5*N. */
/* > */
/* > If LIWORK = -1, then a workspace query is assumed; the */
/* > routine only calculates the optimal sizes of the WORK and */
/* > IWORK arrays, returns these values as the first entries of */
/* > the WORK and IWORK arrays, and no error message related to */
/* > LWORK or LIWORK is issued by XERBLA. */
/* > \endverbatim */
/* > */
/* > \param[out] INFO */
/* > \verbatim */
/* > INFO is INTEGER */
/* > = 0: successful exit */
/* > < 0: if INFO = -i, the i-th argument had an illegal value */
/* > > 0: if INFO = i and JOBZ = 'N', then the algorithm failed */
/* > to converge; i off-diagonal elements of an intermediate */
/* > tridiagonal form did not converge to zero; */
/* > if INFO = i and JOBZ = 'V', then the algorithm failed */
/* > to compute an eigenvalue while working on the submatrix */
/* > lying in rows and columns INFO/(N+1) through */
/* > mod(INFO,N+1). */
/* > \endverbatim */
/* Authors: */
/* ======== */
/* > \author Univ. of Tennessee */
/* > \author Univ. of California Berkeley */
/* > \author Univ. of Colorado Denver */
/* > \author NAG Ltd. */
/* > \ingroup doubleSYeigen */
/* > \par Contributors: */
/* ================== */
/* > */
/* > Jeff Rutter, Computer Science Division, University of California */
/* > at Berkeley, USA \n */
/* > Modified by Francoise Tisseur, University of Tennessee \n */
/* > Modified description of INFO. Sven, 16 Feb 05. \n */
/* > */
/* ===================================================================== */
/* Subroutine */ int dsyevd_(char *jobz, char *uplo, integer *n, doublereal *
a, integer *lda, doublereal *w, doublereal *work, integer *lwork,
integer *iwork, integer *liwork, integer *info, ftnlen jobz_len,
ftnlen uplo_len)
{
/* System generated locals */
integer a_dim1, a_offset, i__1, i__2;
doublereal d__1;
/* Builtin functions */
double sqrt(doublereal);
/* Local variables */
doublereal eps;
integer inde;
doublereal anrm, rmin, rmax;
integer lopt;
extern /* Subroutine */ int dscal_(integer *, doublereal *, doublereal *,
integer *);
doublereal sigma;
extern logical lsame_(char *, char *, ftnlen, ftnlen);
integer iinfo, lwmin, liopt;
logical lower, wantz;
integer indwk2, llwrk2;
extern doublereal dlamch_(char *, ftnlen);
integer iscale;
extern /* Subroutine */ int dlascl_(char *, integer *, integer *,
doublereal *, doublereal *, integer *, integer *, doublereal *,
integer *, integer *, ftnlen), dstedc_(char *, integer *,
doublereal *, doublereal *, doublereal *, integer *, doublereal *,
integer *, integer *, integer *, integer *, ftnlen), dlacpy_(
char *, integer *, integer *, doublereal *, integer *, doublereal
*, integer *, ftnlen);
doublereal safmin;
extern integer ilaenv_(integer *, char *, char *, integer *, integer *,
integer *, integer *, ftnlen, ftnlen);
extern /* Subroutine */ int xerbla_(char *, integer *, ftnlen);
doublereal bignum;
integer indtau;
extern /* Subroutine */ int dsterf_(integer *, doublereal *, doublereal *,
integer *);
extern doublereal dlansy_(char *, char *, integer *, doublereal *,
integer *, doublereal *, ftnlen, ftnlen);
integer indwrk, liwmin;
extern /* Subroutine */ int dormtr_(char *, char *, char *, integer *,
integer *, doublereal *, integer *, doublereal *, doublereal *,
integer *, doublereal *, integer *, integer *, ftnlen, ftnlen,
ftnlen), dsytrd_(char *, integer *, doublereal *, integer *,
doublereal *, doublereal *, doublereal *, doublereal *, integer *,
integer *, ftnlen);
integer llwork;
doublereal smlnum;
logical lquery;
/* -- LAPACK driver routine -- */
/* -- LAPACK is a software package provided by Univ. of Tennessee, -- */
/* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- */
/* .. Scalar Arguments .. */
/* .. */
/* .. Array Arguments .. */
/* .. */
/* ===================================================================== */
/* .. Parameters .. */
/* .. */
/* .. Local Scalars .. */
/* .. */
/* .. External Functions .. */
/* .. */
/* .. External Subroutines .. */
/* .. */
/* .. Intrinsic Functions .. */
/* .. */
/* .. Executable Statements .. */
/* Test the input parameters. */
/* Parameter adjustments */
a_dim1 = *lda;
a_offset = 1 + a_dim1;
a -= a_offset;
--w;
--work;
--iwork;
/* Function Body */
wantz = lsame_(jobz, (char *)"V", (ftnlen)1, (ftnlen)1);
lower = lsame_(uplo, (char *)"L", (ftnlen)1, (ftnlen)1);
lquery = *lwork == -1 || *liwork == -1;
*info = 0;
if (! (wantz || lsame_(jobz, (char *)"N", (ftnlen)1, (ftnlen)1))) {
*info = -1;
} else if (! (lower || lsame_(uplo, (char *)"U", (ftnlen)1, (ftnlen)1))) {
*info = -2;
} else if (*n < 0) {
*info = -3;
} else if (*lda < max(1,*n)) {
*info = -5;
}
if (*info == 0) {
if (*n <= 1) {
liwmin = 1;
lwmin = 1;
lopt = lwmin;
liopt = liwmin;
} else {
if (wantz) {
liwmin = *n * 5 + 3;
/* Computing 2nd power */
i__1 = *n;
lwmin = *n * 6 + 1 + (i__1 * i__1 << 1);
} else {
liwmin = 1;
lwmin = (*n << 1) + 1;
}
/* Computing MAX */
i__1 = lwmin, i__2 = (*n << 1) + *n * ilaenv_(&c__1, (char *)"DSYTRD",
uplo, n, &c_n1, &c_n1, &c_n1, (ftnlen)6, (ftnlen)1);
lopt = max(i__1,i__2);
liopt = liwmin;
}
work[1] = (doublereal) lopt;
iwork[1] = liopt;
if (*lwork < lwmin && ! lquery) {
*info = -8;
} else if (*liwork < liwmin && ! lquery) {
*info = -10;
}
}
if (*info != 0) {
i__1 = -(*info);
xerbla_((char *)"DSYEVD", &i__1, (ftnlen)6);
return 0;
} else if (lquery) {
return 0;
}
/* Quick return if possible */
if (*n == 0) {
return 0;
}
if (*n == 1) {
w[1] = a[a_dim1 + 1];
if (wantz) {
a[a_dim1 + 1] = 1.;
}
return 0;
}
/* Get machine constants. */
safmin = dlamch_((char *)"Safe minimum", (ftnlen)12);
eps = dlamch_((char *)"Precision", (ftnlen)9);
smlnum = safmin / eps;
bignum = 1. / smlnum;
rmin = sqrt(smlnum);
rmax = sqrt(bignum);
/* Scale matrix to allowable range, if necessary. */
anrm = dlansy_((char *)"M", uplo, n, &a[a_offset], lda, &work[1], (ftnlen)1, (
ftnlen)1);
iscale = 0;
if (anrm > 0. && anrm < rmin) {
iscale = 1;
sigma = rmin / anrm;
} else if (anrm > rmax) {
iscale = 1;
sigma = rmax / anrm;
}
if (iscale == 1) {
dlascl_(uplo, &c__0, &c__0, &c_b17, &sigma, n, n, &a[a_offset], lda,
info, (ftnlen)1);
}
/* Call DSYTRD to reduce symmetric matrix to tridiagonal form. */
inde = 1;
indtau = inde + *n;
indwrk = indtau + *n;
llwork = *lwork - indwrk + 1;
indwk2 = indwrk + *n * *n;
llwrk2 = *lwork - indwk2 + 1;
dsytrd_(uplo, n, &a[a_offset], lda, &w[1], &work[inde], &work[indtau], &
work[indwrk], &llwork, &iinfo, (ftnlen)1);
/* For eigenvalues only, call DSTERF. For eigenvectors, first call */
/* DSTEDC to generate the eigenvector matrix, WORK(INDWRK), of the */
/* tridiagonal matrix, then call DORMTR to multiply it by the */
/* Householder transformations stored in A. */
if (! wantz) {
dsterf_(n, &w[1], &work[inde], info);
} else {
dstedc_((char *)"I", n, &w[1], &work[inde], &work[indwrk], n, &work[indwk2], &
llwrk2, &iwork[1], liwork, info, (ftnlen)1);
dormtr_((char *)"L", uplo, (char *)"N", n, n, &a[a_offset], lda, &work[indtau], &work[
indwrk], n, &work[indwk2], &llwrk2, &iinfo, (ftnlen)1, (
ftnlen)1, (ftnlen)1);
dlacpy_((char *)"A", n, n, &work[indwrk], n, &a[a_offset], lda, (ftnlen)1);
}
/* If matrix was scaled, then rescale eigenvalues appropriately. */
if (iscale == 1) {
d__1 = 1. / sigma;
dscal_(n, &d__1, &w[1], &c__1);
}
work[1] = (doublereal) lopt;
iwork[1] = liopt;
return 0;
/* End of DSYEVD */
} /* dsyevd_ */
#ifdef __cplusplus
}
#endif