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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/zsytri.cpp Normal file
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#ifdef __cplusplus
extern "C" {
#endif
#include "lmp_f2c.h"
static doublecomplex c_b1 = {1., 0.};
static doublecomplex c_b2 = {0., 0.};
static integer c__1 = 1;
int zsytri_(char *uplo, integer *n, doublecomplex *a, integer *lda, integer *ipiv,
doublecomplex *work, integer *info, ftnlen uplo_len)
{
integer a_dim1, a_offset, i__1, i__2, i__3;
doublecomplex z__1, z__2, z__3;
void z_lmp_div(doublecomplex *, doublecomplex *, doublecomplex *);
doublecomplex d__;
integer k;
doublecomplex t, ak;
integer kp;
doublecomplex akp1, temp, akkp1;
extern logical lsame_(char *, char *, ftnlen, ftnlen);
integer kstep;
logical upper;
extern int zcopy_(integer *, doublecomplex *, integer *, doublecomplex *, integer *);
extern VOID zdotu_(doublecomplex *, integer *, doublecomplex *, integer *, doublecomplex *,
integer *);
extern int zswap_(integer *, doublecomplex *, integer *, doublecomplex *, integer *),
zsymv_(char *, integer *, doublecomplex *, doublecomplex *, integer *, doublecomplex *,
integer *, doublecomplex *, doublecomplex *, integer *, ftnlen),
xerbla_(char *, integer *, ftnlen);
a_dim1 = *lda;
a_offset = 1 + a_dim1;
a -= a_offset;
--ipiv;
--work;
*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 *)"ZSYTRI", &i__1, (ftnlen)6);
return 0;
}
if (*n == 0) {
return 0;
}
if (upper) {
for (*info = *n; *info >= 1; --(*info)) {
i__1 = *info + *info * a_dim1;
if (ipiv[*info] > 0 && (a[i__1].r == 0. && a[i__1].i == 0.)) {
return 0;
}
}
} else {
i__1 = *n;
for (*info = 1; *info <= i__1; ++(*info)) {
i__2 = *info + *info * a_dim1;
if (ipiv[*info] > 0 && (a[i__2].r == 0. && a[i__2].i == 0.)) {
return 0;
}
}
}
*info = 0;
if (upper) {
k = 1;
L30:
if (k > *n) {
goto L40;
}
if (ipiv[k] > 0) {
i__1 = k + k * a_dim1;
z_lmp_div(&z__1, &c_b1, &a[k + k * a_dim1]);
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
if (k > 1) {
i__1 = k - 1;
zcopy_(&i__1, &a[k * a_dim1 + 1], &c__1, &work[1], &c__1);
i__1 = k - 1;
z__1.r = -1., z__1.i = -0.;
zsymv_(uplo, &i__1, &z__1, &a[a_offset], lda, &work[1], &c__1, &c_b2,
&a[k * a_dim1 + 1], &c__1, (ftnlen)1);
i__1 = k + k * a_dim1;
i__2 = k + k * a_dim1;
i__3 = k - 1;
zdotu_(&z__2, &i__3, &work[1], &c__1, &a[k * a_dim1 + 1], &c__1);
z__1.r = a[i__2].r - z__2.r, z__1.i = a[i__2].i - z__2.i;
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
}
kstep = 1;
} else {
i__1 = k + (k + 1) * a_dim1;
t.r = a[i__1].r, t.i = a[i__1].i;
z_lmp_div(&z__1, &a[k + k * a_dim1], &t);
ak.r = z__1.r, ak.i = z__1.i;
z_lmp_div(&z__1, &a[k + 1 + (k + 1) * a_dim1], &t);
akp1.r = z__1.r, akp1.i = z__1.i;
z_lmp_div(&z__1, &a[k + (k + 1) * a_dim1], &t);
akkp1.r = z__1.r, akkp1.i = z__1.i;
z__3.r = ak.r * akp1.r - ak.i * akp1.i, z__3.i = ak.r * akp1.i + ak.i * akp1.r;
z__2.r = z__3.r - 1., z__2.i = z__3.i - 0.;
z__1.r = t.r * z__2.r - t.i * z__2.i, z__1.i = t.r * z__2.i + t.i * z__2.r;
d__.r = z__1.r, d__.i = z__1.i;
i__1 = k + k * a_dim1;
z_lmp_div(&z__1, &akp1, &d__);
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
i__1 = k + 1 + (k + 1) * a_dim1;
z_lmp_div(&z__1, &ak, &d__);
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
i__1 = k + (k + 1) * a_dim1;
z__2.r = -akkp1.r, z__2.i = -akkp1.i;
z_lmp_div(&z__1, &z__2, &d__);
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
if (k > 1) {
i__1 = k - 1;
zcopy_(&i__1, &a[k * a_dim1 + 1], &c__1, &work[1], &c__1);
i__1 = k - 1;
z__1.r = -1., z__1.i = -0.;
zsymv_(uplo, &i__1, &z__1, &a[a_offset], lda, &work[1], &c__1, &c_b2,
&a[k * a_dim1 + 1], &c__1, (ftnlen)1);
i__1 = k + k * a_dim1;
i__2 = k + k * a_dim1;
i__3 = k - 1;
zdotu_(&z__2, &i__3, &work[1], &c__1, &a[k * a_dim1 + 1], &c__1);
z__1.r = a[i__2].r - z__2.r, z__1.i = a[i__2].i - z__2.i;
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
i__1 = k + (k + 1) * a_dim1;
i__2 = k + (k + 1) * a_dim1;
i__3 = k - 1;
zdotu_(&z__2, &i__3, &a[k * a_dim1 + 1], &c__1, &a[(k + 1) * a_dim1 + 1], &c__1);
z__1.r = a[i__2].r - z__2.r, z__1.i = a[i__2].i - z__2.i;
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
i__1 = k - 1;
zcopy_(&i__1, &a[(k + 1) * a_dim1 + 1], &c__1, &work[1], &c__1);
i__1 = k - 1;
z__1.r = -1., z__1.i = -0.;
zsymv_(uplo, &i__1, &z__1, &a[a_offset], lda, &work[1], &c__1, &c_b2,
&a[(k + 1) * a_dim1 + 1], &c__1, (ftnlen)1);
i__1 = k + 1 + (k + 1) * a_dim1;
i__2 = k + 1 + (k + 1) * a_dim1;
i__3 = k - 1;
zdotu_(&z__2, &i__3, &work[1], &c__1, &a[(k + 1) * a_dim1 + 1], &c__1);
z__1.r = a[i__2].r - z__2.r, z__1.i = a[i__2].i - z__2.i;
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
}
kstep = 2;
}
kp = (i__1 = ipiv[k], abs(i__1));
if (kp != k) {
i__1 = kp - 1;
zswap_(&i__1, &a[k * a_dim1 + 1], &c__1, &a[kp * a_dim1 + 1], &c__1);
i__1 = k - kp - 1;
zswap_(&i__1, &a[kp + 1 + k * a_dim1], &c__1, &a[kp + (kp + 1) * a_dim1], lda);
i__1 = k + k * a_dim1;
temp.r = a[i__1].r, temp.i = a[i__1].i;
i__1 = k + k * a_dim1;
i__2 = kp + kp * a_dim1;
a[i__1].r = a[i__2].r, a[i__1].i = a[i__2].i;
i__1 = kp + kp * a_dim1;
a[i__1].r = temp.r, a[i__1].i = temp.i;
if (kstep == 2) {
i__1 = k + (k + 1) * a_dim1;
temp.r = a[i__1].r, temp.i = a[i__1].i;
i__1 = k + (k + 1) * a_dim1;
i__2 = kp + (k + 1) * a_dim1;
a[i__1].r = a[i__2].r, a[i__1].i = a[i__2].i;
i__1 = kp + (k + 1) * a_dim1;
a[i__1].r = temp.r, a[i__1].i = temp.i;
}
}
k += kstep;
goto L30;
L40:;
} else {
k = *n;
L50:
if (k < 1) {
goto L60;
}
if (ipiv[k] > 0) {
i__1 = k + k * a_dim1;
z_lmp_div(&z__1, &c_b1, &a[k + k * a_dim1]);
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
if (k < *n) {
i__1 = *n - k;
zcopy_(&i__1, &a[k + 1 + k * a_dim1], &c__1, &work[1], &c__1);
i__1 = *n - k;
z__1.r = -1., z__1.i = -0.;
zsymv_(uplo, &i__1, &z__1, &a[k + 1 + (k + 1) * a_dim1], lda, &work[1], &c__1,
&c_b2, &a[k + 1 + k * a_dim1], &c__1, (ftnlen)1);
i__1 = k + k * a_dim1;
i__2 = k + k * a_dim1;
i__3 = *n - k;
zdotu_(&z__2, &i__3, &work[1], &c__1, &a[k + 1 + k * a_dim1], &c__1);
z__1.r = a[i__2].r - z__2.r, z__1.i = a[i__2].i - z__2.i;
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
}
kstep = 1;
} else {
i__1 = k + (k - 1) * a_dim1;
t.r = a[i__1].r, t.i = a[i__1].i;
z_lmp_div(&z__1, &a[k - 1 + (k - 1) * a_dim1], &t);
ak.r = z__1.r, ak.i = z__1.i;
z_lmp_div(&z__1, &a[k + k * a_dim1], &t);
akp1.r = z__1.r, akp1.i = z__1.i;
z_lmp_div(&z__1, &a[k + (k - 1) * a_dim1], &t);
akkp1.r = z__1.r, akkp1.i = z__1.i;
z__3.r = ak.r * akp1.r - ak.i * akp1.i, z__3.i = ak.r * akp1.i + ak.i * akp1.r;
z__2.r = z__3.r - 1., z__2.i = z__3.i - 0.;
z__1.r = t.r * z__2.r - t.i * z__2.i, z__1.i = t.r * z__2.i + t.i * z__2.r;
d__.r = z__1.r, d__.i = z__1.i;
i__1 = k - 1 + (k - 1) * a_dim1;
z_lmp_div(&z__1, &akp1, &d__);
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
i__1 = k + k * a_dim1;
z_lmp_div(&z__1, &ak, &d__);
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
i__1 = k + (k - 1) * a_dim1;
z__2.r = -akkp1.r, z__2.i = -akkp1.i;
z_lmp_div(&z__1, &z__2, &d__);
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
if (k < *n) {
i__1 = *n - k;
zcopy_(&i__1, &a[k + 1 + k * a_dim1], &c__1, &work[1], &c__1);
i__1 = *n - k;
z__1.r = -1., z__1.i = -0.;
zsymv_(uplo, &i__1, &z__1, &a[k + 1 + (k + 1) * a_dim1], lda, &work[1], &c__1,
&c_b2, &a[k + 1 + k * a_dim1], &c__1, (ftnlen)1);
i__1 = k + k * a_dim1;
i__2 = k + k * a_dim1;
i__3 = *n - k;
zdotu_(&z__2, &i__3, &work[1], &c__1, &a[k + 1 + k * a_dim1], &c__1);
z__1.r = a[i__2].r - z__2.r, z__1.i = a[i__2].i - z__2.i;
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
i__1 = k + (k - 1) * a_dim1;
i__2 = k + (k - 1) * a_dim1;
i__3 = *n - k;
zdotu_(&z__2, &i__3, &a[k + 1 + k * a_dim1], &c__1, &a[k + 1 + (k - 1) * a_dim1],
&c__1);
z__1.r = a[i__2].r - z__2.r, z__1.i = a[i__2].i - z__2.i;
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
i__1 = *n - k;
zcopy_(&i__1, &a[k + 1 + (k - 1) * a_dim1], &c__1, &work[1], &c__1);
i__1 = *n - k;
z__1.r = -1., z__1.i = -0.;
zsymv_(uplo, &i__1, &z__1, &a[k + 1 + (k + 1) * a_dim1], lda, &work[1], &c__1,
&c_b2, &a[k + 1 + (k - 1) * a_dim1], &c__1, (ftnlen)1);
i__1 = k - 1 + (k - 1) * a_dim1;
i__2 = k - 1 + (k - 1) * a_dim1;
i__3 = *n - k;
zdotu_(&z__2, &i__3, &work[1], &c__1, &a[k + 1 + (k - 1) * a_dim1], &c__1);
z__1.r = a[i__2].r - z__2.r, z__1.i = a[i__2].i - z__2.i;
a[i__1].r = z__1.r, a[i__1].i = z__1.i;
}
kstep = 2;
}
kp = (i__1 = ipiv[k], abs(i__1));
if (kp != k) {
if (kp < *n) {
i__1 = *n - kp;
zswap_(&i__1, &a[kp + 1 + k * a_dim1], &c__1, &a[kp + 1 + kp * a_dim1], &c__1);
}
i__1 = kp - k - 1;
zswap_(&i__1, &a[k + 1 + k * a_dim1], &c__1, &a[kp + (k + 1) * a_dim1], lda);
i__1 = k + k * a_dim1;
temp.r = a[i__1].r, temp.i = a[i__1].i;
i__1 = k + k * a_dim1;
i__2 = kp + kp * a_dim1;
a[i__1].r = a[i__2].r, a[i__1].i = a[i__2].i;
i__1 = kp + kp * a_dim1;
a[i__1].r = temp.r, a[i__1].i = temp.i;
if (kstep == 2) {
i__1 = k + (k - 1) * a_dim1;
temp.r = a[i__1].r, temp.i = a[i__1].i;
i__1 = k + (k - 1) * a_dim1;
i__2 = kp + (k - 1) * a_dim1;
a[i__1].r = a[i__2].r, a[i__1].i = a[i__2].i;
i__1 = kp + (k - 1) * a_dim1;
a[i__1].r = temp.r, a[i__1].i = temp.i;
}
}
k -= kstep;
goto L50;
L60:;
}
return 0;
}
#ifdef __cplusplus
}
#endif