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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/zhemm.cpp Normal file
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#ifdef __cplusplus
extern "C" {
#endif
#include "lmp_f2c.h"
int zhemm_(char *side, char *uplo, integer *m, integer *n, doublecomplex *alpha, doublecomplex *a,
integer *lda, doublecomplex *b, integer *ldb, doublecomplex *beta, doublecomplex *c__,
integer *ldc, ftnlen side_len, ftnlen uplo_len)
{
integer a_dim1, a_offset, b_dim1, b_offset, c_dim1, c_offset, i__1, i__2, i__3, i__4, i__5,
i__6;
doublereal d__1;
doublecomplex z__1, z__2, z__3, z__4, z__5;
void d_lmp_cnjg(doublecomplex *, doublecomplex *);
integer i__, j, k, info;
doublecomplex temp1, temp2;
extern logical lsame_(char *, char *, ftnlen, ftnlen);
integer nrowa;
logical upper;
extern int xerbla_(char *, integer *, ftnlen);
a_dim1 = *lda;
a_offset = 1 + a_dim1;
a -= a_offset;
b_dim1 = *ldb;
b_offset = 1 + b_dim1;
b -= b_offset;
c_dim1 = *ldc;
c_offset = 1 + c_dim1;
c__ -= c_offset;
if (lsame_(side, (char *)"L", (ftnlen)1, (ftnlen)1)) {
nrowa = *m;
} else {
nrowa = *n;
}
upper = lsame_(uplo, (char *)"U", (ftnlen)1, (ftnlen)1);
info = 0;
if (!lsame_(side, (char *)"L", (ftnlen)1, (ftnlen)1) && !lsame_(side, (char *)"R", (ftnlen)1, (ftnlen)1)) {
info = 1;
} else if (!upper && !lsame_(uplo, (char *)"L", (ftnlen)1, (ftnlen)1)) {
info = 2;
} else if (*m < 0) {
info = 3;
} else if (*n < 0) {
info = 4;
} else if (*lda < max(1, nrowa)) {
info = 7;
} else if (*ldb < max(1, *m)) {
info = 9;
} else if (*ldc < max(1, *m)) {
info = 12;
}
if (info != 0) {
xerbla_((char *)"ZHEMM ", &info, (ftnlen)6);
return 0;
}
if (*m == 0 || *n == 0 ||
alpha->r == 0. && alpha->i == 0. && (beta->r == 1. && beta->i == 0.)) {
return 0;
}
if (alpha->r == 0. && alpha->i == 0.) {
if (beta->r == 0. && beta->i == 0.) {
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
i__3 = i__ + j * c_dim1;
c__[i__3].r = 0., c__[i__3].i = 0.;
}
}
} else {
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
i__3 = i__ + j * c_dim1;
i__4 = i__ + j * c_dim1;
z__1.r = beta->r * c__[i__4].r - beta->i * c__[i__4].i,
z__1.i = beta->r * c__[i__4].i + beta->i * c__[i__4].r;
c__[i__3].r = z__1.r, c__[i__3].i = z__1.i;
}
}
}
return 0;
}
if (lsame_(side, (char *)"L", (ftnlen)1, (ftnlen)1)) {
if (upper) {
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
i__3 = i__ + j * b_dim1;
z__1.r = alpha->r * b[i__3].r - alpha->i * b[i__3].i,
z__1.i = alpha->r * b[i__3].i + alpha->i * b[i__3].r;
temp1.r = z__1.r, temp1.i = z__1.i;
temp2.r = 0., temp2.i = 0.;
i__3 = i__ - 1;
for (k = 1; k <= i__3; ++k) {
i__4 = k + j * c_dim1;
i__5 = k + j * c_dim1;
i__6 = k + i__ * a_dim1;
z__2.r = temp1.r * a[i__6].r - temp1.i * a[i__6].i,
z__2.i = temp1.r * a[i__6].i + temp1.i * a[i__6].r;
z__1.r = c__[i__5].r + z__2.r, z__1.i = c__[i__5].i + z__2.i;
c__[i__4].r = z__1.r, c__[i__4].i = z__1.i;
i__4 = k + j * b_dim1;
d_lmp_cnjg(&z__3, &a[k + i__ * a_dim1]);
z__2.r = b[i__4].r * z__3.r - b[i__4].i * z__3.i,
z__2.i = b[i__4].r * z__3.i + b[i__4].i * z__3.r;
z__1.r = temp2.r + z__2.r, z__1.i = temp2.i + z__2.i;
temp2.r = z__1.r, temp2.i = z__1.i;
}
if (beta->r == 0. && beta->i == 0.) {
i__3 = i__ + j * c_dim1;
i__4 = i__ + i__ * a_dim1;
d__1 = a[i__4].r;
z__2.r = d__1 * temp1.r, z__2.i = d__1 * temp1.i;
z__3.r = alpha->r * temp2.r - alpha->i * temp2.i,
z__3.i = alpha->r * temp2.i + alpha->i * temp2.r;
z__1.r = z__2.r + z__3.r, z__1.i = z__2.i + z__3.i;
c__[i__3].r = z__1.r, c__[i__3].i = z__1.i;
} else {
i__3 = i__ + j * c_dim1;
i__4 = i__ + j * c_dim1;
z__3.r = beta->r * c__[i__4].r - beta->i * c__[i__4].i,
z__3.i = beta->r * c__[i__4].i + beta->i * c__[i__4].r;
i__5 = i__ + i__ * a_dim1;
d__1 = a[i__5].r;
z__4.r = d__1 * temp1.r, z__4.i = d__1 * temp1.i;
z__2.r = z__3.r + z__4.r, z__2.i = z__3.i + z__4.i;
z__5.r = alpha->r * temp2.r - alpha->i * temp2.i,
z__5.i = alpha->r * temp2.i + alpha->i * temp2.r;
z__1.r = z__2.r + z__5.r, z__1.i = z__2.i + z__5.i;
c__[i__3].r = z__1.r, c__[i__3].i = z__1.i;
}
}
}
} else {
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
for (i__ = *m; i__ >= 1; --i__) {
i__2 = i__ + j * b_dim1;
z__1.r = alpha->r * b[i__2].r - alpha->i * b[i__2].i,
z__1.i = alpha->r * b[i__2].i + alpha->i * b[i__2].r;
temp1.r = z__1.r, temp1.i = z__1.i;
temp2.r = 0., temp2.i = 0.;
i__2 = *m;
for (k = i__ + 1; k <= i__2; ++k) {
i__3 = k + j * c_dim1;
i__4 = k + j * c_dim1;
i__5 = k + i__ * a_dim1;
z__2.r = temp1.r * a[i__5].r - temp1.i * a[i__5].i,
z__2.i = temp1.r * a[i__5].i + temp1.i * a[i__5].r;
z__1.r = c__[i__4].r + z__2.r, z__1.i = c__[i__4].i + z__2.i;
c__[i__3].r = z__1.r, c__[i__3].i = z__1.i;
i__3 = k + j * b_dim1;
d_lmp_cnjg(&z__3, &a[k + i__ * a_dim1]);
z__2.r = b[i__3].r * z__3.r - b[i__3].i * z__3.i,
z__2.i = b[i__3].r * z__3.i + b[i__3].i * z__3.r;
z__1.r = temp2.r + z__2.r, z__1.i = temp2.i + z__2.i;
temp2.r = z__1.r, temp2.i = z__1.i;
}
if (beta->r == 0. && beta->i == 0.) {
i__2 = i__ + j * c_dim1;
i__3 = i__ + i__ * a_dim1;
d__1 = a[i__3].r;
z__2.r = d__1 * temp1.r, z__2.i = d__1 * temp1.i;
z__3.r = alpha->r * temp2.r - alpha->i * temp2.i,
z__3.i = alpha->r * temp2.i + alpha->i * temp2.r;
z__1.r = z__2.r + z__3.r, z__1.i = z__2.i + z__3.i;
c__[i__2].r = z__1.r, c__[i__2].i = z__1.i;
} else {
i__2 = i__ + j * c_dim1;
i__3 = i__ + j * c_dim1;
z__3.r = beta->r * c__[i__3].r - beta->i * c__[i__3].i,
z__3.i = beta->r * c__[i__3].i + beta->i * c__[i__3].r;
i__4 = i__ + i__ * a_dim1;
d__1 = a[i__4].r;
z__4.r = d__1 * temp1.r, z__4.i = d__1 * temp1.i;
z__2.r = z__3.r + z__4.r, z__2.i = z__3.i + z__4.i;
z__5.r = alpha->r * temp2.r - alpha->i * temp2.i,
z__5.i = alpha->r * temp2.i + alpha->i * temp2.r;
z__1.r = z__2.r + z__5.r, z__1.i = z__2.i + z__5.i;
c__[i__2].r = z__1.r, c__[i__2].i = z__1.i;
}
}
}
}
} else {
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
i__2 = j + j * a_dim1;
d__1 = a[i__2].r;
z__1.r = d__1 * alpha->r, z__1.i = d__1 * alpha->i;
temp1.r = z__1.r, temp1.i = z__1.i;
if (beta->r == 0. && beta->i == 0.) {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
i__3 = i__ + j * c_dim1;
i__4 = i__ + j * b_dim1;
z__1.r = temp1.r * b[i__4].r - temp1.i * b[i__4].i,
z__1.i = temp1.r * b[i__4].i + temp1.i * b[i__4].r;
c__[i__3].r = z__1.r, c__[i__3].i = z__1.i;
}
} else {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
i__3 = i__ + j * c_dim1;
i__4 = i__ + j * c_dim1;
z__2.r = beta->r * c__[i__4].r - beta->i * c__[i__4].i,
z__2.i = beta->r * c__[i__4].i + beta->i * c__[i__4].r;
i__5 = i__ + j * b_dim1;
z__3.r = temp1.r * b[i__5].r - temp1.i * b[i__5].i,
z__3.i = temp1.r * b[i__5].i + temp1.i * b[i__5].r;
z__1.r = z__2.r + z__3.r, z__1.i = z__2.i + z__3.i;
c__[i__3].r = z__1.r, c__[i__3].i = z__1.i;
}
}
i__2 = j - 1;
for (k = 1; k <= i__2; ++k) {
if (upper) {
i__3 = k + j * a_dim1;
z__1.r = alpha->r * a[i__3].r - alpha->i * a[i__3].i,
z__1.i = alpha->r * a[i__3].i + alpha->i * a[i__3].r;
temp1.r = z__1.r, temp1.i = z__1.i;
} else {
d_lmp_cnjg(&z__2, &a[j + k * a_dim1]);
z__1.r = alpha->r * z__2.r - alpha->i * z__2.i,
z__1.i = alpha->r * z__2.i + alpha->i * z__2.r;
temp1.r = z__1.r, temp1.i = z__1.i;
}
i__3 = *m;
for (i__ = 1; i__ <= i__3; ++i__) {
i__4 = i__ + j * c_dim1;
i__5 = i__ + j * c_dim1;
i__6 = i__ + k * b_dim1;
z__2.r = temp1.r * b[i__6].r - temp1.i * b[i__6].i,
z__2.i = temp1.r * b[i__6].i + temp1.i * b[i__6].r;
z__1.r = c__[i__5].r + z__2.r, z__1.i = c__[i__5].i + z__2.i;
c__[i__4].r = z__1.r, c__[i__4].i = z__1.i;
}
}
i__2 = *n;
for (k = j + 1; k <= i__2; ++k) {
if (upper) {
d_lmp_cnjg(&z__2, &a[j + k * a_dim1]);
z__1.r = alpha->r * z__2.r - alpha->i * z__2.i,
z__1.i = alpha->r * z__2.i + alpha->i * z__2.r;
temp1.r = z__1.r, temp1.i = z__1.i;
} else {
i__3 = k + j * a_dim1;
z__1.r = alpha->r * a[i__3].r - alpha->i * a[i__3].i,
z__1.i = alpha->r * a[i__3].i + alpha->i * a[i__3].r;
temp1.r = z__1.r, temp1.i = z__1.i;
}
i__3 = *m;
for (i__ = 1; i__ <= i__3; ++i__) {
i__4 = i__ + j * c_dim1;
i__5 = i__ + j * c_dim1;
i__6 = i__ + k * b_dim1;
z__2.r = temp1.r * b[i__6].r - temp1.i * b[i__6].i,
z__2.i = temp1.r * b[i__6].i + temp1.i * b[i__6].r;
z__1.r = c__[i__5].r + z__2.r, z__1.i = c__[i__5].i + z__2.i;
c__[i__4].r = z__1.r, c__[i__4].i = z__1.i;
}
}
}
}
return 0;
}
#ifdef __cplusplus
}
#endif