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update linalg for ML-QUIP

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Axel Kohlmeyer
2024-11-09 04:04:52 -05:00
parent 324e795237
commit a1a2a54f72
69 changed files with 15699 additions and 0 deletions
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lib/linalg/zhetf2.cpp Normal file
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@ -0,0 +1,439 @@
#ifdef __cplusplus
extern "C" {
#endif
#include "lmp_f2c.h"
static integer c__1 = 1;
int zhetf2_(char *uplo, integer *n, doublecomplex *a, integer *lda, integer *ipiv, integer *info,
ftnlen uplo_len)
{
integer a_dim1, a_offset, i__1, i__2, i__3, i__4, i__5, i__6;
doublereal d__1, d__2, d__3, d__4;
doublecomplex z__1, z__2, z__3, z__4, z__5, z__6;
double sqrt(doublereal), d_lmp_imag(doublecomplex *);
void d_lmp_cnjg(doublecomplex *, doublecomplex *);
doublereal d__;
integer i__, j, k;
doublecomplex t;
doublereal r1, d11;
doublecomplex d12;
doublereal d22;
doublecomplex d21;
integer kk, kp;
doublecomplex wk;
doublereal tt;
doublecomplex wkm1, wkp1;
integer imax, jmax;
extern int zher_(char *, integer *, doublereal *, doublecomplex *, integer *, doublecomplex *,
integer *, ftnlen);
doublereal alpha;
extern logical lsame_(char *, char *, ftnlen, ftnlen);
integer kstep;
logical upper;
extern int zswap_(integer *, doublecomplex *, integer *, doublecomplex *, integer *);
extern doublereal dlapy2_(doublereal *, doublereal *);
doublereal absakk;
extern logical disnan_(doublereal *);
extern int xerbla_(char *, integer *, ftnlen),
zdscal_(integer *, doublereal *, doublecomplex *, integer *);
doublereal colmax;
extern integer izamax_(integer *, doublecomplex *, integer *);
doublereal rowmax;
a_dim1 = *lda;
a_offset = 1 + a_dim1;
a -= a_offset;
--ipiv;
*info = 0;
upper = lsame_(uplo, (char *)"U", (ftnlen)1, (ftnlen)1);
if (!upper && !lsame_(uplo, (char *)"L", (ftnlen)1, (ftnlen)1)) {
*info = -1;
} else if (*n < 0) {
*info = -2;
} else if (*lda < max(1, *n)) {
*info = -4;
}
if (*info != 0) {
i__1 = -(*info);
xerbla_((char *)"ZHETF2", &i__1, (ftnlen)6);
return 0;
}
alpha = (sqrt(17.) + 1.) / 8.;
if (upper) {
k = *n;
L10:
if (k < 1) {
goto L90;
}
kstep = 1;
i__1 = k + k * a_dim1;
absakk = (d__1 = a[i__1].r, abs(d__1));
if (k > 1) {
i__1 = k - 1;
imax = izamax_(&i__1, &a[k * a_dim1 + 1], &c__1);
i__1 = imax + k * a_dim1;
colmax =
(d__1 = a[i__1].r, abs(d__1)) + (d__2 = d_lmp_imag(&a[imax + k * a_dim1]), abs(d__2));
} else {
colmax = 0.;
}
if (max(absakk, colmax) == 0. || disnan_(&absakk)) {
if (*info == 0) {
*info = k;
}
kp = k;
i__1 = k + k * a_dim1;
i__2 = k + k * a_dim1;
d__1 = a[i__2].r;
a[i__1].r = d__1, a[i__1].i = 0.;
} else {
if (absakk >= alpha * colmax) {
kp = k;
} else {
i__1 = k - imax;
jmax = imax + izamax_(&i__1, &a[imax + (imax + 1) * a_dim1], lda);
i__1 = imax + jmax * a_dim1;
rowmax = (d__1 = a[i__1].r, abs(d__1)) +
(d__2 = d_lmp_imag(&a[imax + jmax * a_dim1]), abs(d__2));
if (imax > 1) {
i__1 = imax - 1;
jmax = izamax_(&i__1, &a[imax * a_dim1 + 1], &c__1);
i__1 = jmax + imax * a_dim1;
d__3 = rowmax, d__4 = (d__1 = a[i__1].r, abs(d__1)) +
(d__2 = d_lmp_imag(&a[jmax + imax * a_dim1]), abs(d__2));
rowmax = max(d__3, d__4);
}
if (absakk >= alpha * colmax * (colmax / rowmax)) {
kp = k;
} else {
i__1 = imax + imax * a_dim1;
if ((d__1 = a[i__1].r, abs(d__1)) >= alpha * rowmax) {
kp = imax;
} else {
kp = imax;
kstep = 2;
}
}
}
kk = k - kstep + 1;
if (kp != kk) {
i__1 = kp - 1;
zswap_(&i__1, &a[kk * a_dim1 + 1], &c__1, &a[kp * a_dim1 + 1], &c__1);
i__1 = kk - 1;
for (j = kp + 1; j <= i__1; ++j) {
d_lmp_cnjg(&z__1, &a[j + kk * a_dim1]);
t.r = z__1.r, t.i = z__1.i;
i__2 = j + kk * a_dim1;
d_lmp_cnjg(&z__1, &a[kp + j * a_dim1]);
a[i__2].r = z__1.r, a[i__2].i = z__1.i;
i__2 = kp + j * a_dim1;
a[i__2].r = t.r, a[i__2].i = t.i;
}
i__1 = kp + kk * a_dim1;
d_lmp_cnjg(&z__1, &a[kp + kk * a_dim1]);
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
i__1 = kk + kk * a_dim1;
r1 = a[i__1].r;
i__1 = kk + kk * a_dim1;
i__2 = kp + kp * a_dim1;
d__1 = a[i__2].r;
a[i__1].r = d__1, a[i__1].i = 0.;
i__1 = kp + kp * a_dim1;
a[i__1].r = r1, a[i__1].i = 0.;
if (kstep == 2) {
i__1 = k + k * a_dim1;
i__2 = k + k * a_dim1;
d__1 = a[i__2].r;
a[i__1].r = d__1, a[i__1].i = 0.;
i__1 = k - 1 + k * a_dim1;
t.r = a[i__1].r, t.i = a[i__1].i;
i__1 = k - 1 + k * a_dim1;
i__2 = kp + k * a_dim1;
a[i__1].r = a[i__2].r, a[i__1].i = a[i__2].i;
i__1 = kp + k * a_dim1;
a[i__1].r = t.r, a[i__1].i = t.i;
}
} else {
i__1 = k + k * a_dim1;
i__2 = k + k * a_dim1;
d__1 = a[i__2].r;
a[i__1].r = d__1, a[i__1].i = 0.;
if (kstep == 2) {
i__1 = k - 1 + (k - 1) * a_dim1;
i__2 = k - 1 + (k - 1) * a_dim1;
d__1 = a[i__2].r;
a[i__1].r = d__1, a[i__1].i = 0.;
}
}
if (kstep == 1) {
i__1 = k + k * a_dim1;
r1 = 1. / a[i__1].r;
i__1 = k - 1;
d__1 = -r1;
zher_(uplo, &i__1, &d__1, &a[k * a_dim1 + 1], &c__1, &a[a_offset], lda, (ftnlen)1);
i__1 = k - 1;
zdscal_(&i__1, &r1, &a[k * a_dim1 + 1], &c__1);
} else {
if (k > 2) {
i__1 = k - 1 + k * a_dim1;
d__1 = a[i__1].r;
d__2 = d_lmp_imag(&a[k - 1 + k * a_dim1]);
d__ = dlapy2_(&d__1, &d__2);
i__1 = k - 1 + (k - 1) * a_dim1;
d22 = a[i__1].r / d__;
i__1 = k + k * a_dim1;
d11 = a[i__1].r / d__;
tt = 1. / (d11 * d22 - 1.);
i__1 = k - 1 + k * a_dim1;
z__1.r = a[i__1].r / d__, z__1.i = a[i__1].i / d__;
d12.r = z__1.r, d12.i = z__1.i;
d__ = tt / d__;
for (j = k - 2; j >= 1; --j) {
i__1 = j + (k - 1) * a_dim1;
z__3.r = d11 * a[i__1].r, z__3.i = d11 * a[i__1].i;
d_lmp_cnjg(&z__5, &d12);
i__2 = j + k * a_dim1;
z__4.r = z__5.r * a[i__2].r - z__5.i * a[i__2].i,
z__4.i = z__5.r * a[i__2].i + z__5.i * a[i__2].r;
z__2.r = z__3.r - z__4.r, z__2.i = z__3.i - z__4.i;
z__1.r = d__ * z__2.r, z__1.i = d__ * z__2.i;
wkm1.r = z__1.r, wkm1.i = z__1.i;
i__1 = j + k * a_dim1;
z__3.r = d22 * a[i__1].r, z__3.i = d22 * a[i__1].i;
i__2 = j + (k - 1) * a_dim1;
z__4.r = d12.r * a[i__2].r - d12.i * a[i__2].i,
z__4.i = d12.r * a[i__2].i + d12.i * a[i__2].r;
z__2.r = z__3.r - z__4.r, z__2.i = z__3.i - z__4.i;
z__1.r = d__ * z__2.r, z__1.i = d__ * z__2.i;
wk.r = z__1.r, wk.i = z__1.i;
for (i__ = j; i__ >= 1; --i__) {
i__1 = i__ + j * a_dim1;
i__2 = i__ + j * a_dim1;
i__3 = i__ + k * a_dim1;
d_lmp_cnjg(&z__4, &wk);
z__3.r = a[i__3].r * z__4.r - a[i__3].i * z__4.i,
z__3.i = a[i__3].r * z__4.i + a[i__3].i * z__4.r;
z__2.r = a[i__2].r - z__3.r, z__2.i = a[i__2].i - z__3.i;
i__4 = i__ + (k - 1) * a_dim1;
d_lmp_cnjg(&z__6, &wkm1);
z__5.r = a[i__4].r * z__6.r - a[i__4].i * z__6.i,
z__5.i = a[i__4].r * z__6.i + a[i__4].i * z__6.r;
z__1.r = z__2.r - z__5.r, z__1.i = z__2.i - z__5.i;
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
}
i__1 = j + k * a_dim1;
a[i__1].r = wk.r, a[i__1].i = wk.i;
i__1 = j + (k - 1) * a_dim1;
a[i__1].r = wkm1.r, a[i__1].i = wkm1.i;
i__1 = j + j * a_dim1;
i__2 = j + j * a_dim1;
d__1 = a[i__2].r;
z__1.r = d__1, z__1.i = 0.;
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
}
}
}
}
if (kstep == 1) {
ipiv[k] = kp;
} else {
ipiv[k] = -kp;
ipiv[k - 1] = -kp;
}
k -= kstep;
goto L10;
} else {
k = 1;
L50:
if (k > *n) {
goto L90;
}
kstep = 1;
i__1 = k + k * a_dim1;
absakk = (d__1 = a[i__1].r, abs(d__1));
if (k < *n) {
i__1 = *n - k;
imax = k + izamax_(&i__1, &a[k + 1 + k * a_dim1], &c__1);
i__1 = imax + k * a_dim1;
colmax =
(d__1 = a[i__1].r, abs(d__1)) + (d__2 = d_lmp_imag(&a[imax + k * a_dim1]), abs(d__2));
} else {
colmax = 0.;
}
if (max(absakk, colmax) == 0. || disnan_(&absakk)) {
if (*info == 0) {
*info = k;
}
kp = k;
i__1 = k + k * a_dim1;
i__2 = k + k * a_dim1;
d__1 = a[i__2].r;
a[i__1].r = d__1, a[i__1].i = 0.;
} else {
if (absakk >= alpha * colmax) {
kp = k;
} else {
i__1 = imax - k;
jmax = k - 1 + izamax_(&i__1, &a[imax + k * a_dim1], lda);
i__1 = imax + jmax * a_dim1;
rowmax = (d__1 = a[i__1].r, abs(d__1)) +
(d__2 = d_lmp_imag(&a[imax + jmax * a_dim1]), abs(d__2));
if (imax < *n) {
i__1 = *n - imax;
jmax = imax + izamax_(&i__1, &a[imax + 1 + imax * a_dim1], &c__1);
i__1 = jmax + imax * a_dim1;
d__3 = rowmax, d__4 = (d__1 = a[i__1].r, abs(d__1)) +
(d__2 = d_lmp_imag(&a[jmax + imax * a_dim1]), abs(d__2));
rowmax = max(d__3, d__4);
}
if (absakk >= alpha * colmax * (colmax / rowmax)) {
kp = k;
} else {
i__1 = imax + imax * a_dim1;
if ((d__1 = a[i__1].r, abs(d__1)) >= alpha * rowmax) {
kp = imax;
} else {
kp = imax;
kstep = 2;
}
}
}
kk = k + kstep - 1;
if (kp != kk) {
if (kp < *n) {
i__1 = *n - kp;
zswap_(&i__1, &a[kp + 1 + kk * a_dim1], &c__1, &a[kp + 1 + kp * a_dim1], &c__1);
}
i__1 = kp - 1;
for (j = kk + 1; j <= i__1; ++j) {
d_lmp_cnjg(&z__1, &a[j + kk * a_dim1]);
t.r = z__1.r, t.i = z__1.i;
i__2 = j + kk * a_dim1;
d_lmp_cnjg(&z__1, &a[kp + j * a_dim1]);
a[i__2].r = z__1.r, a[i__2].i = z__1.i;
i__2 = kp + j * a_dim1;
a[i__2].r = t.r, a[i__2].i = t.i;
}
i__1 = kp + kk * a_dim1;
d_lmp_cnjg(&z__1, &a[kp + kk * a_dim1]);
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
i__1 = kk + kk * a_dim1;
r1 = a[i__1].r;
i__1 = kk + kk * a_dim1;
i__2 = kp + kp * a_dim1;
d__1 = a[i__2].r;
a[i__1].r = d__1, a[i__1].i = 0.;
i__1 = kp + kp * a_dim1;
a[i__1].r = r1, a[i__1].i = 0.;
if (kstep == 2) {
i__1 = k + k * a_dim1;
i__2 = k + k * a_dim1;
d__1 = a[i__2].r;
a[i__1].r = d__1, a[i__1].i = 0.;
i__1 = k + 1 + k * a_dim1;
t.r = a[i__1].r, t.i = a[i__1].i;
i__1 = k + 1 + k * a_dim1;
i__2 = kp + k * a_dim1;
a[i__1].r = a[i__2].r, a[i__1].i = a[i__2].i;
i__1 = kp + k * a_dim1;
a[i__1].r = t.r, a[i__1].i = t.i;
}
} else {
i__1 = k + k * a_dim1;
i__2 = k + k * a_dim1;
d__1 = a[i__2].r;
a[i__1].r = d__1, a[i__1].i = 0.;
if (kstep == 2) {
i__1 = k + 1 + (k + 1) * a_dim1;
i__2 = k + 1 + (k + 1) * a_dim1;
d__1 = a[i__2].r;
a[i__1].r = d__1, a[i__1].i = 0.;
}
}
if (kstep == 1) {
if (k < *n) {
i__1 = k + k * a_dim1;
r1 = 1. / a[i__1].r;
i__1 = *n - k;
d__1 = -r1;
zher_(uplo, &i__1, &d__1, &a[k + 1 + k * a_dim1], &c__1,
&a[k + 1 + (k + 1) * a_dim1], lda, (ftnlen)1);
i__1 = *n - k;
zdscal_(&i__1, &r1, &a[k + 1 + k * a_dim1], &c__1);
}
} else {
if (k < *n - 1) {
i__1 = k + 1 + k * a_dim1;
d__1 = a[i__1].r;
d__2 = d_lmp_imag(&a[k + 1 + k * a_dim1]);
d__ = dlapy2_(&d__1, &d__2);
i__1 = k + 1 + (k + 1) * a_dim1;
d11 = a[i__1].r / d__;
i__1 = k + k * a_dim1;
d22 = a[i__1].r / d__;
tt = 1. / (d11 * d22 - 1.);
i__1 = k + 1 + k * a_dim1;
z__1.r = a[i__1].r / d__, z__1.i = a[i__1].i / d__;
d21.r = z__1.r, d21.i = z__1.i;
d__ = tt / d__;
i__1 = *n;
for (j = k + 2; j <= i__1; ++j) {
i__2 = j + k * a_dim1;
z__3.r = d11 * a[i__2].r, z__3.i = d11 * a[i__2].i;
i__3 = j + (k + 1) * a_dim1;
z__4.r = d21.r * a[i__3].r - d21.i * a[i__3].i,
z__4.i = d21.r * a[i__3].i + d21.i * a[i__3].r;
z__2.r = z__3.r - z__4.r, z__2.i = z__3.i - z__4.i;
z__1.r = d__ * z__2.r, z__1.i = d__ * z__2.i;
wk.r = z__1.r, wk.i = z__1.i;
i__2 = j + (k + 1) * a_dim1;
z__3.r = d22 * a[i__2].r, z__3.i = d22 * a[i__2].i;
d_lmp_cnjg(&z__5, &d21);
i__3 = j + k * a_dim1;
z__4.r = z__5.r * a[i__3].r - z__5.i * a[i__3].i,
z__4.i = z__5.r * a[i__3].i + z__5.i * a[i__3].r;
z__2.r = z__3.r - z__4.r, z__2.i = z__3.i - z__4.i;
z__1.r = d__ * z__2.r, z__1.i = d__ * z__2.i;
wkp1.r = z__1.r, wkp1.i = z__1.i;
i__2 = *n;
for (i__ = j; i__ <= i__2; ++i__) {
i__3 = i__ + j * a_dim1;
i__4 = i__ + j * a_dim1;
i__5 = i__ + k * a_dim1;
d_lmp_cnjg(&z__4, &wk);
z__3.r = a[i__5].r * z__4.r - a[i__5].i * z__4.i,
z__3.i = a[i__5].r * z__4.i + a[i__5].i * z__4.r;
z__2.r = a[i__4].r - z__3.r, z__2.i = a[i__4].i - z__3.i;
i__6 = i__ + (k + 1) * a_dim1;
d_lmp_cnjg(&z__6, &wkp1);
z__5.r = a[i__6].r * z__6.r - a[i__6].i * z__6.i,
z__5.i = a[i__6].r * z__6.i + a[i__6].i * z__6.r;
z__1.r = z__2.r - z__5.r, z__1.i = z__2.i - z__5.i;
a[i__3].r = z__1.r, a[i__3].i = z__1.i;
}
i__2 = j + k * a_dim1;
a[i__2].r = wk.r, a[i__2].i = wk.i;
i__2 = j + (k + 1) * a_dim1;
a[i__2].r = wkp1.r, a[i__2].i = wkp1.i;
i__2 = j + j * a_dim1;
i__3 = j + j * a_dim1;
d__1 = a[i__3].r;
z__1.r = d__1, z__1.i = 0.;
a[i__2].r = z__1.r, a[i__2].i = z__1.i;
}
}
}
}
if (kstep == 1) {
ipiv[k] = kp;
} else {
ipiv[k] = -kp;
ipiv[k + 1] = -kp;
}
k += kstep;
goto L50;
}
L90:
return 0;
}
#ifdef __cplusplus
}
#endif