dstebz.c

最著名最快的分子模拟软件

#include <math.h>
#include "gmx_lapack.h"
#include "lapack_limits.h"

#include <types/simple.h>

void
F77_FUNC(dstebz,DSTEBZ)(char *range, 
                        char *order,
                        int *n,
                        double *vl, 
                        double *vu, 
                        int *il,
                        int *iu,
                        double *abstol, 
                        double *d__,
                        double *e,
                        int *m, 
                        int *nsplit, 
                        double *w,
                        int *iblock,
                        int *isplit,
                        double *work, 
                        int *iwork, 
                        int *info)
{
    int i__1, i__2, i__3;
    double d__1, d__2, d__3, d__4, d__5;
    int c__1 = 1;
    int c__3 = 3;
    int c__2 = 2;
    int c__0 = 0;

    int j, ib, jb, ie, je, nb;
    double gl;
    int im, in;
    double gu;
    int iw;
    double wl, wu;
    int nwl;
    double ulp, wlu, wul;
    int nwu;
    double tmp1, tmp2;
    int iend, ioff, iout, itmp1, jdisc;
    int iinfo;
    double atoli;
    int iwoff;
    double bnorm;
    int itmax;
    double wkill, rtoli, tnorm;
    int ibegin;
    int irange, idiscl;
    int idumma[1];
    int idiscu, iorder;
    int ncnvrg;
    double pivmin;
    int toofew;
    const double safemn = GMX_DOUBLE_MIN*(1.0+GMX_DOUBLE_EPS);

    --iwork;
    --work;
    --isplit;
    --iblock;
    --w;
    --e;
    --d__;

    *info = 0;

    if (*range=='A' || *range=='a') {
	irange = 1;
    } else if (*range=='V' || *range=='v') {
	irange = 2;
    } else if (*range=='I' || *range=='i') {
	irange = 3;
    } else {
	irange = 0;
    }

    if (*order=='B' || *order=='b') {
	iorder = 2;
    } else if (*order=='E' || *order=='e') {
	iorder = 1;
    } else {
	iorder = 0;
    }

    if (irange <= 0) {
	*info = -1;
    } else if (iorder <= 0) {
	*info = -2;
    } else if (*n < 0) {
	*info = -3;
    } else if (irange == 2) {
	if (*vl >= *vu) {
	    *info = -5;
	}
    } else if (irange == 3 && (*il < 1 || *il > (*n))) {
	*info = -6;
    } else if (irange == 3 && (*iu < ((*n<*il) ? *n : *il) || *iu > *n)) {
	*info = -7;
    }

    if (*info != 0) {
	i__1 = -(*info);
	return;
    }

    *info = 0;
    ncnvrg = 0;
    toofew = 0;

    *m = 0;
    if (*n == 0) {
	return;
    }

    if (irange == 3 && *il == 1 && *iu == *n) {
	irange = 1;
    }

    ulp = 2*GMX_DOUBLE_EPS;
    rtoli = ulp * 2.;
    nb = DSTEBZ_BLOCKSIZE;
    if (nb <= 1) {
	nb = 0;
    }

    if (*n == 1) {
	*nsplit = 1;
	isplit[1] = 1;
	if (irange == 2 && (*vl >= d__[1] || *vu < d__[1])) {
	    *m = 0;
	} else {
	    w[1] = d__[1];
	    iblock[1] = 1;
	    *m = 1;
	}
	return;
    }

    *nsplit = 1;
    work[*n] = 0.;
    pivmin = 1.;
    i__1 = *n;
    for (j = 2; j <= i__1; ++j) {
	d__1 = e[j - 1];
	tmp1 = d__1 * d__1;
	d__2 = ulp;
	if (fabs(d__[j] * d__[j - 1]) * (d__2 * d__2) + safemn 
		> tmp1) {
	    isplit[*nsplit] = j - 1;
	    ++(*nsplit);
	    work[j - 1] = 0.;
	} else {
	    work[j - 1] = tmp1;
	    pivmin = (pivmin>tmp1) ? pivmin : tmp1;
	}
    }
    isplit[*nsplit] = *n;
    pivmin *= safemn;

    if (irange == 3) {

	gu = d__[1];
	gl = d__[1];
	tmp1 = 0.;

	i__1 = *n - 1;
	for (j = 1; j <= i__1; ++j) {
	    tmp2 = sqrt(work[j]);
	    d__1 = gu, d__2 = d__[j] + tmp1 + tmp2;
	    gu = (d__1>d__2) ? d__1 : d__2;
	    d__1 = gl, d__2 = d__[j] - tmp1 - tmp2;
	    gl = (d__1<d__2) ? d__1 : d__2;
	    tmp1 = tmp2;
	}

	d__1 = gu, d__2 = d__[*n] + tmp1;
	gu = (d__1>d__2) ? d__1 : d__2;
	d__1 = gl, d__2 = d__[*n] - tmp1;
	gl = (d__1<d__2) ? d__1 : d__2;
	d__1 = fabs(gl);
	d__2 = fabs(gu);
	tnorm = (d__1>d__2) ? d__1 : d__2;
	gl = gl - tnorm * 2. * ulp * *n - pivmin * 4.;
	gu = gu + tnorm * 2. * ulp * *n + pivmin * 2.;

	itmax = (int) ((log(tnorm + pivmin) - log(pivmin)) / log(2.)) + 2;
	if (*abstol <= 0.) {
	    atoli = ulp * tnorm;
	} else {
	    atoli = *abstol;
	}

	work[*n + 1] = gl;
	work[*n + 2] = gl;
	work[*n + 3] = gu;
	work[*n + 4] = gu;
	work[*n + 5] = gl;
	work[*n + 6] = gu;
	iwork[1] = -1;
	iwork[2] = -1;
	iwork[3] = *n + 1;
	iwork[4] = *n + 1;
	iwork[5] = *il - 1;
	iwork[6] = *iu;

	F77_FUNC(dlaebz,DLAEBZ)(&c__3, &itmax, n, &c__2, &c__2, &nb, &atoli, &rtoli, &pivmin, 
		&d__[1], &e[1], &work[1], &iwork[5], &work[*n + 1], &work[*n 
		+ 5], &iout, &iwork[1], &w[1], &iblock[1], &iinfo);

	if (iwork[6] == *iu) {
	    wl = work[*n + 1];
	    wlu = work[*n + 3];
	    nwl = iwork[1];
	    wu = work[*n + 4];
	    wul = work[*n + 2];
	    nwu = iwork[4];
	} else {
	    wl = work[*n + 2];
	    wlu = work[*n + 4];
	    nwl = iwork[2];
	    wu = work[*n + 3];
	    wul = work[*n + 1];
	    nwu = iwork[3];
	}

	if (nwl < 0 || nwl >= *n || nwu < 1 || nwu > *n) {
	    *info = 4;
	    return;
	}
    } else {


      /* avoid warnings for high gcc optimization */
      wlu = wul = 1.0;

	d__3 = fabs(d__[1]) + fabs(e[1]);
	d__4 = fabs(d__[*n]) + fabs(e[*n - 1]);
	tnorm = (d__3>d__4) ? d__3 : d__4;

	i__1 = *n - 1;
	for (j = 2; j <= i__1; ++j) {
	    d__4 = tnorm;
	    d__5 = fabs(d__[j]) + fabs(e[j - 1]) + fabs(e[j]);
	    tnorm = (d__4>d__5) ? d__4 : d__5;
	}

	if (*abstol <= 0.) {
	    atoli = ulp * tnorm;
	} else {
	    atoli = *abstol;
	}

	if (irange == 2) {
	    wl = *vl;
	    wu = *vu;
	} else {
	    wl = 0.;
	    wu = 0.;
	}
    }

    *m = 0;
    iend = 0;
    *info = 0;
    nwl = 0;
    nwu = 0;

    i__1 = *nsplit;
    for (jb = 1; jb <= i__1; ++jb) {
	ioff = iend;
	ibegin = ioff + 1;
	iend = isplit[jb];
	in = iend - ioff;

	if (in == 1) {

	    if (irange == 1 || wl >= d__[ibegin] - pivmin) {
		++nwl;
	    }
	    if (irange == 1 || wu >= d__[ibegin] - pivmin) {
		++nwu;
	    }
	    if (irange == 1 || ((wl < d__[ibegin] - pivmin) && (wu >= d__[ibegin] - pivmin))) {
		++(*m);
		w[*m] = d__[ibegin];
		iblock[*m] = jb;
	    }
	} else {

	    gu = d__[ibegin];
	    gl = d__[ibegin];
	    tmp1 = 0.;

	    i__2 = iend - 1;
	    for (j = ibegin; j <= i__2; ++j) {
		tmp2 = fabs(e[j]);
		d__1 = gu, d__2 = d__[j] + tmp1 + tmp2;
		gu = (d__1>d__2) ? d__1 : d__2;
		d__1 = gl, d__2 = d__[j] - tmp1 - tmp2;
		gl = (d__1<d__2) ? d__1 : d__2;
		tmp1 = tmp2;
	    }

	    d__1 = gu, d__2 = d__[iend] + tmp1;
	    gu = (d__1>d__2) ? d__1 : d__2;
	    d__1 = gl, d__2 = d__[iend] - tmp1;
	    gl = (d__1<d__2) ? d__1 : d__2;
	    d__1 = fabs(gl);
	    d__2 = fabs(gu);
	    bnorm = (d__1>d__2) ? d__1 : d__2;
	    gl = gl - bnorm * 2. * ulp * in - pivmin * 2.;
	    gu = gu + bnorm * 2. * ulp * in + pivmin * 2.;

	    if (*abstol <= 0.) {
		d__1 = fabs(gl);
		d__2 = fabs(gu);
		atoli = ulp * ((d__1>d__2) ? d__1 : d__2);
	    } else {
		atoli = *abstol;
	    }

	    if (irange > 1) {
		if (gu < wl) {
		    nwl += in;
		    nwu += in;
		}
		gl = (gl>wl) ? gl : wl;
		gu = (gu<wu) ? gu : wu;
		if (gl >= gu) {
		}
		continue;
	    }

	    work[*n + 1] = gl;
	    work[*n + in + 1] = gu;
	    F77_FUNC(dlaebz,DLAEBZ)(&c__1, &c__0, &in, &in, &c__1, &nb, &atoli, &rtoli, &
		    pivmin, &d__[ibegin], &e[ibegin], &work[ibegin], idumma, &
		    work[*n + 1], &work[*n + (in << 1) + 1], &im, &iwork[1], &
		    w[*m + 1], &iblock[*m + 1], &iinfo);

	    nwl += iwork[1];
	    nwu += iwork[in + 1];
	    iwoff = *m - iwork[1];

	    itmax = (int) ((log(gu - gl + pivmin) - log(pivmin)) / log(2.)
		    ) + 2;
	    F77_FUNC(dlaebz,DLAEBZ)(&c__2, &itmax, &in, &in, &c__1, &nb, &atoli, &rtoli, &
		    pivmin, &d__[ibegin], &e[ibegin], &work[ibegin], idumma, &
		    work[*n + 1], &work[*n + (in << 1) + 1], &iout, &iwork[1],
		     &w[*m + 1], &iblock[*m + 1], &iinfo);

	    i__2 = iout;
	    for (j = 1; j <= i__2; ++j) {
		tmp1 = (work[j + *n] + work[j + in + *n]) * .5;

		if (j > iout - iinfo) {
		    ncnvrg = 1;
		    ib = -jb;
		} else {
		    ib = jb;
		}
		i__3 = iwork[j + in] + iwoff;
		for (je = iwork[j] + 1 + iwoff; je <= i__3; ++je) {
		    w[je] = tmp1;
		    iblock[je] = ib;
		}
	    }

	    *m += im;
	}
    }

    if (irange == 3) {
	im = 0;
	idiscl = *il - 1 - nwl;
	idiscu = nwu - *iu;

	if (idiscl > 0 || idiscu > 0) {
	    i__1 = *m;
	    for (je = 1; je <= i__1; ++je) {
		if (w[je] <= wlu && idiscl > 0) {
		    --idiscl;
		} else if (w[je] >= wul && idiscu > 0) {
		    --idiscu;
		} else {
		    ++im;
		    w[im] = w[je];
		    iblock[im] = iblock[je];
		}
	    }
	    *m = im;
	}
	if (idiscl > 0 || idiscu > 0) {

	    if (idiscl > 0) {
		wkill = wu;
		i__1 = idiscl;
		for (jdisc = 1; jdisc <= i__1; ++jdisc) {
		    iw = 0;
		    i__2 = *m;
		    for (je = 1; je <= i__2; ++je) {
			if (iblock[je] != 0 && (w[je] < wkill || iw == 0)) {
			    iw = je;
			    wkill = w[je];
			}
		    }
		    iblock[iw] = 0;
		}
	    }
	    if (idiscu > 0) {

		wkill = wl;
		i__1 = idiscu;
		for (jdisc = 1; jdisc <= i__1; ++jdisc) {
		    iw = 0;
		    i__2 = *m;
		    for (je = 1; je <= i__2; ++je) {
			if (iblock[je] != 0 && (w[je] > wkill || iw == 0)) {
			    iw = je;
			    wkill = w[je];
			}
		    }
		    iblock[iw] = 0;
		}
	    }
	    im = 0;
	    i__1 = *m;
	    for (je = 1; je <= i__1; ++je) {
		if (iblock[je] != 0) {
		    ++im;
		    w[im] = w[je];
		    iblock[im] = iblock[je];
		}
	    }
	    *m = im;
	}
	if (idiscl < 0 || idiscu < 0) {
	    toofew = 1;
	}
    }

    if (iorder == 1 && *nsplit > 1) {
	i__1 = *m - 1;
	for (je = 1; je <= i__1; ++je) {
	    ie = 0;
	    tmp1 = w[je];
	    i__2 = *m;
	    for (j = je + 1; j <= i__2; ++j) {
		if (w[j] < tmp1) {
		    ie = j;
		    tmp1 = w[j];
		}
	    }

	    if (ie != 0) {
		itmp1 = iblock[ie];
		w[ie] = w[je];
		iblock[ie] = iblock[je];
		w[je] = tmp1;
		iblock[je] = itmp1;
	    }
	}
    }

    *info = 0;
    if (ncnvrg) {
	++(*info);
    }
    if (toofew) {
	*info += 2;
    }
    return;

}