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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/zhegs2.cpp Normal file
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#ifdef __cplusplus
extern "C" {
#endif
#include "lmp_f2c.h"
static doublecomplex c_b1 = {1., 0.};
static integer c__1 = 1;
int zhegs2_(integer *itype, char *uplo, integer *n, doublecomplex *a, integer *lda,
doublecomplex *b, integer *ldb, integer *info, ftnlen uplo_len)
{
integer a_dim1, a_offset, b_dim1, b_offset, i__1, i__2;
doublereal d__1, d__2;
doublecomplex z__1;
integer k;
doublecomplex ct;
doublereal akk, bkk;
extern int zher2_(char *, integer *, doublecomplex *, doublecomplex *, integer *,
doublecomplex *, integer *, doublecomplex *, integer *, ftnlen);
extern logical lsame_(char *, char *, ftnlen, ftnlen);
logical upper;
extern int zaxpy_(integer *, doublecomplex *, doublecomplex *, integer *, doublecomplex *,
integer *),
ztrmv_(char *, char *, char *, integer *, doublecomplex *, integer *, doublecomplex *,
integer *, ftnlen, ftnlen, ftnlen),
ztrsv_(char *, char *, char *, integer *, doublecomplex *, integer *, doublecomplex *,
integer *, ftnlen, ftnlen, ftnlen),
xerbla_(char *, integer *, ftnlen),
zdscal_(integer *, doublereal *, doublecomplex *, integer *),
zlacgv_(integer *, doublecomplex *, integer *);
a_dim1 = *lda;
a_offset = 1 + a_dim1;
a -= a_offset;
b_dim1 = *ldb;
b_offset = 1 + b_dim1;
b -= b_offset;
*info = 0;
upper = lsame_(uplo, (char *)"U", (ftnlen)1, (ftnlen)1);
if (*itype < 1 || *itype > 3) {
*info = -1;
} else if (!upper && !lsame_(uplo, (char *)"L", (ftnlen)1, (ftnlen)1)) {
*info = -2;
} else if (*n < 0) {
*info = -3;
} else if (*lda < max(1, *n)) {
*info = -5;
} else if (*ldb < max(1, *n)) {
*info = -7;
}
if (*info != 0) {
i__1 = -(*info);
xerbla_((char *)"ZHEGS2", &i__1, (ftnlen)6);
return 0;
}
if (*itype == 1) {
if (upper) {
i__1 = *n;
for (k = 1; k <= i__1; ++k) {
i__2 = k + k * a_dim1;
akk = a[i__2].r;
i__2 = k + k * b_dim1;
bkk = b[i__2].r;
d__1 = bkk;
akk /= d__1 * d__1;
i__2 = k + k * a_dim1;
a[i__2].r = akk, a[i__2].i = 0.;
if (k < *n) {
i__2 = *n - k;
d__1 = 1. / bkk;
zdscal_(&i__2, &d__1, &a[k + (k + 1) * a_dim1], lda);
d__1 = akk * -.5;
ct.r = d__1, ct.i = 0.;
i__2 = *n - k;
zlacgv_(&i__2, &a[k + (k + 1) * a_dim1], lda);
i__2 = *n - k;
zlacgv_(&i__2, &b[k + (k + 1) * b_dim1], ldb);
i__2 = *n - k;
zaxpy_(&i__2, &ct, &b[k + (k + 1) * b_dim1], ldb, &a[k + (k + 1) * a_dim1],
lda);
i__2 = *n - k;
z__1.r = -1., z__1.i = -0.;
zher2_(uplo, &i__2, &z__1, &a[k + (k + 1) * a_dim1], lda,
&b[k + (k + 1) * b_dim1], ldb, &a[k + 1 + (k + 1) * a_dim1], lda,
(ftnlen)1);
i__2 = *n - k;
zaxpy_(&i__2, &ct, &b[k + (k + 1) * b_dim1], ldb, &a[k + (k + 1) * a_dim1],
lda);
i__2 = *n - k;
zlacgv_(&i__2, &b[k + (k + 1) * b_dim1], ldb);
i__2 = *n - k;
ztrsv_(uplo, (char *)"Conjugate transpose", (char *)"Non-unit", &i__2,
&b[k + 1 + (k + 1) * b_dim1], ldb, &a[k + (k + 1) * a_dim1], lda,
(ftnlen)1, (ftnlen)19, (ftnlen)8);
i__2 = *n - k;
zlacgv_(&i__2, &a[k + (k + 1) * a_dim1], lda);
}
}
} else {
i__1 = *n;
for (k = 1; k <= i__1; ++k) {
i__2 = k + k * a_dim1;
akk = a[i__2].r;
i__2 = k + k * b_dim1;
bkk = b[i__2].r;
d__1 = bkk;
akk /= d__1 * d__1;
i__2 = k + k * a_dim1;
a[i__2].r = akk, a[i__2].i = 0.;
if (k < *n) {
i__2 = *n - k;
d__1 = 1. / bkk;
zdscal_(&i__2, &d__1, &a[k + 1 + k * a_dim1], &c__1);
d__1 = akk * -.5;
ct.r = d__1, ct.i = 0.;
i__2 = *n - k;
zaxpy_(&i__2, &ct, &b[k + 1 + k * b_dim1], &c__1, &a[k + 1 + k * a_dim1],
&c__1);
i__2 = *n - k;
z__1.r = -1., z__1.i = -0.;
zher2_(uplo, &i__2, &z__1, &a[k + 1 + k * a_dim1], &c__1,
&b[k + 1 + k * b_dim1], &c__1, &a[k + 1 + (k + 1) * a_dim1], lda,
(ftnlen)1);
i__2 = *n - k;
zaxpy_(&i__2, &ct, &b[k + 1 + k * b_dim1], &c__1, &a[k + 1 + k * a_dim1],
&c__1);
i__2 = *n - k;
ztrsv_(uplo, (char *)"No transpose", (char *)"Non-unit", &i__2, &b[k + 1 + (k + 1) * b_dim1],
ldb, &a[k + 1 + k * a_dim1], &c__1, (ftnlen)1, (ftnlen)12, (ftnlen)8);
}
}
}
} else {
if (upper) {
i__1 = *n;
for (k = 1; k <= i__1; ++k) {
i__2 = k + k * a_dim1;
akk = a[i__2].r;
i__2 = k + k * b_dim1;
bkk = b[i__2].r;
i__2 = k - 1;
ztrmv_(uplo, (char *)"No transpose", (char *)"Non-unit", &i__2, &b[b_offset], ldb,
&a[k * a_dim1 + 1], &c__1, (ftnlen)1, (ftnlen)12, (ftnlen)8);
d__1 = akk * .5;
ct.r = d__1, ct.i = 0.;
i__2 = k - 1;
zaxpy_(&i__2, &ct, &b[k * b_dim1 + 1], &c__1, &a[k * a_dim1 + 1], &c__1);
i__2 = k - 1;
zher2_(uplo, &i__2, &c_b1, &a[k * a_dim1 + 1], &c__1, &b[k * b_dim1 + 1], &c__1,
&a[a_offset], lda, (ftnlen)1);
i__2 = k - 1;
zaxpy_(&i__2, &ct, &b[k * b_dim1 + 1], &c__1, &a[k * a_dim1 + 1], &c__1);
i__2 = k - 1;
zdscal_(&i__2, &bkk, &a[k * a_dim1 + 1], &c__1);
i__2 = k + k * a_dim1;
d__2 = bkk;
d__1 = akk * (d__2 * d__2);
a[i__2].r = d__1, a[i__2].i = 0.;
}
} else {
i__1 = *n;
for (k = 1; k <= i__1; ++k) {
i__2 = k + k * a_dim1;
akk = a[i__2].r;
i__2 = k + k * b_dim1;
bkk = b[i__2].r;
i__2 = k - 1;
zlacgv_(&i__2, &a[k + a_dim1], lda);
i__2 = k - 1;
ztrmv_(uplo, (char *)"Conjugate transpose", (char *)"Non-unit", &i__2, &b[b_offset], ldb,
&a[k + a_dim1], lda, (ftnlen)1, (ftnlen)19, (ftnlen)8);
d__1 = akk * .5;
ct.r = d__1, ct.i = 0.;
i__2 = k - 1;
zlacgv_(&i__2, &b[k + b_dim1], ldb);
i__2 = k - 1;
zaxpy_(&i__2, &ct, &b[k + b_dim1], ldb, &a[k + a_dim1], lda);
i__2 = k - 1;
zher2_(uplo, &i__2, &c_b1, &a[k + a_dim1], lda, &b[k + b_dim1], ldb, &a[a_offset],
lda, (ftnlen)1);
i__2 = k - 1;
zaxpy_(&i__2, &ct, &b[k + b_dim1], ldb, &a[k + a_dim1], lda);
i__2 = k - 1;
zlacgv_(&i__2, &b[k + b_dim1], ldb);
i__2 = k - 1;
zdscal_(&i__2, &bkk, &a[k + a_dim1], lda);
i__2 = k - 1;
zlacgv_(&i__2, &a[k + a_dim1], lda);
i__2 = k + k * a_dim1;
d__2 = bkk;
d__1 = akk * (d__2 * d__2);
a[i__2].r = d__1, a[i__2].i = 0.;
}
}
}
return 0;
}
#ifdef __cplusplus
}
#endif