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update linalg for ML-QUIP

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This commit is contained in:
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/dlarfx.cpp Normal file
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@ -0,0 +1,552 @@
#ifdef __cplusplus
extern "C" {
#endif
#include "lmp_f2c.h"
static integer c__1 = 1;
int dlarfx_(char *side, integer *m, integer *n, doublereal *v, doublereal *tau, doublereal *c__,
integer *ldc, doublereal *work, ftnlen side_len)
{
integer c_dim1, c_offset, i__1;
integer j;
doublereal t1, t2, t3, t4, t5, t6, t7, t8, t9, v1, v2, v3, v4, v5, v6, v7, v8, v9, t10, v10,
sum;
extern int dlarf_(char *, integer *, integer *, doublereal *, integer *, doublereal *,
doublereal *, integer *, doublereal *, ftnlen);
extern logical lsame_(char *, char *, ftnlen, ftnlen);
--v;
c_dim1 = *ldc;
c_offset = 1 + c_dim1;
c__ -= c_offset;
--work;
if (*tau == 0.) {
return 0;
}
if (lsame_(side, (char *)"L", (ftnlen)1, (ftnlen)1)) {
switch (*m) {
case 1:
goto L10;
case 2:
goto L30;
case 3:
goto L50;
case 4:
goto L70;
case 5:
goto L90;
case 6:
goto L110;
case 7:
goto L130;
case 8:
goto L150;
case 9:
goto L170;
case 10:
goto L190;
}
dlarf_(side, m, n, &v[1], &c__1, tau, &c__[c_offset], ldc, &work[1], (ftnlen)1);
goto L410;
L10:
t1 = 1. - *tau * v[1] * v[1];
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
c__[j * c_dim1 + 1] = t1 * c__[j * c_dim1 + 1];
}
goto L410;
L30:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j * c_dim1 + 1] + v2 * c__[j * c_dim1 + 2];
c__[j * c_dim1 + 1] -= sum * t1;
c__[j * c_dim1 + 2] -= sum * t2;
}
goto L410;
L50:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j * c_dim1 + 1] + v2 * c__[j * c_dim1 + 2] + v3 * c__[j * c_dim1 + 3];
c__[j * c_dim1 + 1] -= sum * t1;
c__[j * c_dim1 + 2] -= sum * t2;
c__[j * c_dim1 + 3] -= sum * t3;
}
goto L410;
L70:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j * c_dim1 + 1] + v2 * c__[j * c_dim1 + 2] + v3 * c__[j * c_dim1 + 3] +
v4 * c__[j * c_dim1 + 4];
c__[j * c_dim1 + 1] -= sum * t1;
c__[j * c_dim1 + 2] -= sum * t2;
c__[j * c_dim1 + 3] -= sum * t3;
c__[j * c_dim1 + 4] -= sum * t4;
}
goto L410;
L90:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j * c_dim1 + 1] + v2 * c__[j * c_dim1 + 2] + v3 * c__[j * c_dim1 + 3] +
v4 * c__[j * c_dim1 + 4] + v5 * c__[j * c_dim1 + 5];
c__[j * c_dim1 + 1] -= sum * t1;
c__[j * c_dim1 + 2] -= sum * t2;
c__[j * c_dim1 + 3] -= sum * t3;
c__[j * c_dim1 + 4] -= sum * t4;
c__[j * c_dim1 + 5] -= sum * t5;
}
goto L410;
L110:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
v6 = v[6];
t6 = *tau * v6;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j * c_dim1 + 1] + v2 * c__[j * c_dim1 + 2] + v3 * c__[j * c_dim1 + 3] +
v4 * c__[j * c_dim1 + 4] + v5 * c__[j * c_dim1 + 5] + v6 * c__[j * c_dim1 + 6];
c__[j * c_dim1 + 1] -= sum * t1;
c__[j * c_dim1 + 2] -= sum * t2;
c__[j * c_dim1 + 3] -= sum * t3;
c__[j * c_dim1 + 4] -= sum * t4;
c__[j * c_dim1 + 5] -= sum * t5;
c__[j * c_dim1 + 6] -= sum * t6;
}
goto L410;
L130:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
v6 = v[6];
t6 = *tau * v6;
v7 = v[7];
t7 = *tau * v7;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j * c_dim1 + 1] + v2 * c__[j * c_dim1 + 2] + v3 * c__[j * c_dim1 + 3] +
v4 * c__[j * c_dim1 + 4] + v5 * c__[j * c_dim1 + 5] + v6 * c__[j * c_dim1 + 6] +
v7 * c__[j * c_dim1 + 7];
c__[j * c_dim1 + 1] -= sum * t1;
c__[j * c_dim1 + 2] -= sum * t2;
c__[j * c_dim1 + 3] -= sum * t3;
c__[j * c_dim1 + 4] -= sum * t4;
c__[j * c_dim1 + 5] -= sum * t5;
c__[j * c_dim1 + 6] -= sum * t6;
c__[j * c_dim1 + 7] -= sum * t7;
}
goto L410;
L150:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
v6 = v[6];
t6 = *tau * v6;
v7 = v[7];
t7 = *tau * v7;
v8 = v[8];
t8 = *tau * v8;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j * c_dim1 + 1] + v2 * c__[j * c_dim1 + 2] + v3 * c__[j * c_dim1 + 3] +
v4 * c__[j * c_dim1 + 4] + v5 * c__[j * c_dim1 + 5] + v6 * c__[j * c_dim1 + 6] +
v7 * c__[j * c_dim1 + 7] + v8 * c__[j * c_dim1 + 8];
c__[j * c_dim1 + 1] -= sum * t1;
c__[j * c_dim1 + 2] -= sum * t2;
c__[j * c_dim1 + 3] -= sum * t3;
c__[j * c_dim1 + 4] -= sum * t4;
c__[j * c_dim1 + 5] -= sum * t5;
c__[j * c_dim1 + 6] -= sum * t6;
c__[j * c_dim1 + 7] -= sum * t7;
c__[j * c_dim1 + 8] -= sum * t8;
}
goto L410;
L170:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
v6 = v[6];
t6 = *tau * v6;
v7 = v[7];
t7 = *tau * v7;
v8 = v[8];
t8 = *tau * v8;
v9 = v[9];
t9 = *tau * v9;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j * c_dim1 + 1] + v2 * c__[j * c_dim1 + 2] + v3 * c__[j * c_dim1 + 3] +
v4 * c__[j * c_dim1 + 4] + v5 * c__[j * c_dim1 + 5] + v6 * c__[j * c_dim1 + 6] +
v7 * c__[j * c_dim1 + 7] + v8 * c__[j * c_dim1 + 8] + v9 * c__[j * c_dim1 + 9];
c__[j * c_dim1 + 1] -= sum * t1;
c__[j * c_dim1 + 2] -= sum * t2;
c__[j * c_dim1 + 3] -= sum * t3;
c__[j * c_dim1 + 4] -= sum * t4;
c__[j * c_dim1 + 5] -= sum * t5;
c__[j * c_dim1 + 6] -= sum * t6;
c__[j * c_dim1 + 7] -= sum * t7;
c__[j * c_dim1 + 8] -= sum * t8;
c__[j * c_dim1 + 9] -= sum * t9;
}
goto L410;
L190:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
v6 = v[6];
t6 = *tau * v6;
v7 = v[7];
t7 = *tau * v7;
v8 = v[8];
t8 = *tau * v8;
v9 = v[9];
t9 = *tau * v9;
v10 = v[10];
t10 = *tau * v10;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j * c_dim1 + 1] + v2 * c__[j * c_dim1 + 2] + v3 * c__[j * c_dim1 + 3] +
v4 * c__[j * c_dim1 + 4] + v5 * c__[j * c_dim1 + 5] + v6 * c__[j * c_dim1 + 6] +
v7 * c__[j * c_dim1 + 7] + v8 * c__[j * c_dim1 + 8] + v9 * c__[j * c_dim1 + 9] +
v10 * c__[j * c_dim1 + 10];
c__[j * c_dim1 + 1] -= sum * t1;
c__[j * c_dim1 + 2] -= sum * t2;
c__[j * c_dim1 + 3] -= sum * t3;
c__[j * c_dim1 + 4] -= sum * t4;
c__[j * c_dim1 + 5] -= sum * t5;
c__[j * c_dim1 + 6] -= sum * t6;
c__[j * c_dim1 + 7] -= sum * t7;
c__[j * c_dim1 + 8] -= sum * t8;
c__[j * c_dim1 + 9] -= sum * t9;
c__[j * c_dim1 + 10] -= sum * t10;
}
goto L410;
} else {
switch (*n) {
case 1:
goto L210;
case 2:
goto L230;
case 3:
goto L250;
case 4:
goto L270;
case 5:
goto L290;
case 6:
goto L310;
case 7:
goto L330;
case 8:
goto L350;
case 9:
goto L370;
case 10:
goto L390;
}
dlarf_(side, m, n, &v[1], &c__1, tau, &c__[c_offset], ldc, &work[1], (ftnlen)1);
goto L410;
L210:
t1 = 1. - *tau * v[1] * v[1];
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
c__[j + c_dim1] = t1 * c__[j + c_dim1];
}
goto L410;
L230:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j + c_dim1] + v2 * c__[j + (c_dim1 << 1)];
c__[j + c_dim1] -= sum * t1;
c__[j + (c_dim1 << 1)] -= sum * t2;
}
goto L410;
L250:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j + c_dim1] + v2 * c__[j + (c_dim1 << 1)] + v3 * c__[j + c_dim1 * 3];
c__[j + c_dim1] -= sum * t1;
c__[j + (c_dim1 << 1)] -= sum * t2;
c__[j + c_dim1 * 3] -= sum * t3;
}
goto L410;
L270:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j + c_dim1] + v2 * c__[j + (c_dim1 << 1)] + v3 * c__[j + c_dim1 * 3] +
v4 * c__[j + (c_dim1 << 2)];
c__[j + c_dim1] -= sum * t1;
c__[j + (c_dim1 << 1)] -= sum * t2;
c__[j + c_dim1 * 3] -= sum * t3;
c__[j + (c_dim1 << 2)] -= sum * t4;
}
goto L410;
L290:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j + c_dim1] + v2 * c__[j + (c_dim1 << 1)] + v3 * c__[j + c_dim1 * 3] +
v4 * c__[j + (c_dim1 << 2)] + v5 * c__[j + c_dim1 * 5];
c__[j + c_dim1] -= sum * t1;
c__[j + (c_dim1 << 1)] -= sum * t2;
c__[j + c_dim1 * 3] -= sum * t3;
c__[j + (c_dim1 << 2)] -= sum * t4;
c__[j + c_dim1 * 5] -= sum * t5;
}
goto L410;
L310:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
v6 = v[6];
t6 = *tau * v6;
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j + c_dim1] + v2 * c__[j + (c_dim1 << 1)] + v3 * c__[j + c_dim1 * 3] +
v4 * c__[j + (c_dim1 << 2)] + v5 * c__[j + c_dim1 * 5] + v6 * c__[j + c_dim1 * 6];
c__[j + c_dim1] -= sum * t1;
c__[j + (c_dim1 << 1)] -= sum * t2;
c__[j + c_dim1 * 3] -= sum * t3;
c__[j + (c_dim1 << 2)] -= sum * t4;
c__[j + c_dim1 * 5] -= sum * t5;
c__[j + c_dim1 * 6] -= sum * t6;
}
goto L410;
L330:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
v6 = v[6];
t6 = *tau * v6;
v7 = v[7];
t7 = *tau * v7;
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j + c_dim1] + v2 * c__[j + (c_dim1 << 1)] + v3 * c__[j + c_dim1 * 3] +
v4 * c__[j + (c_dim1 << 2)] + v5 * c__[j + c_dim1 * 5] +
v6 * c__[j + c_dim1 * 6] + v7 * c__[j + c_dim1 * 7];
c__[j + c_dim1] -= sum * t1;
c__[j + (c_dim1 << 1)] -= sum * t2;
c__[j + c_dim1 * 3] -= sum * t3;
c__[j + (c_dim1 << 2)] -= sum * t4;
c__[j + c_dim1 * 5] -= sum * t5;
c__[j + c_dim1 * 6] -= sum * t6;
c__[j + c_dim1 * 7] -= sum * t7;
}
goto L410;
L350:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
v6 = v[6];
t6 = *tau * v6;
v7 = v[7];
t7 = *tau * v7;
v8 = v[8];
t8 = *tau * v8;
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j + c_dim1] + v2 * c__[j + (c_dim1 << 1)] + v3 * c__[j + c_dim1 * 3] +
v4 * c__[j + (c_dim1 << 2)] + v5 * c__[j + c_dim1 * 5] +
v6 * c__[j + c_dim1 * 6] + v7 * c__[j + c_dim1 * 7] + v8 * c__[j + (c_dim1 << 3)];
c__[j + c_dim1] -= sum * t1;
c__[j + (c_dim1 << 1)] -= sum * t2;
c__[j + c_dim1 * 3] -= sum * t3;
c__[j + (c_dim1 << 2)] -= sum * t4;
c__[j + c_dim1 * 5] -= sum * t5;
c__[j + c_dim1 * 6] -= sum * t6;
c__[j + c_dim1 * 7] -= sum * t7;
c__[j + (c_dim1 << 3)] -= sum * t8;
}
goto L410;
L370:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
v6 = v[6];
t6 = *tau * v6;
v7 = v[7];
t7 = *tau * v7;
v8 = v[8];
t8 = *tau * v8;
v9 = v[9];
t9 = *tau * v9;
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j + c_dim1] + v2 * c__[j + (c_dim1 << 1)] + v3 * c__[j + c_dim1 * 3] +
v4 * c__[j + (c_dim1 << 2)] + v5 * c__[j + c_dim1 * 5] +
v6 * c__[j + c_dim1 * 6] + v7 * c__[j + c_dim1 * 7] +
v8 * c__[j + (c_dim1 << 3)] + v9 * c__[j + c_dim1 * 9];
c__[j + c_dim1] -= sum * t1;
c__[j + (c_dim1 << 1)] -= sum * t2;
c__[j + c_dim1 * 3] -= sum * t3;
c__[j + (c_dim1 << 2)] -= sum * t4;
c__[j + c_dim1 * 5] -= sum * t5;
c__[j + c_dim1 * 6] -= sum * t6;
c__[j + c_dim1 * 7] -= sum * t7;
c__[j + (c_dim1 << 3)] -= sum * t8;
c__[j + c_dim1 * 9] -= sum * t9;
}
goto L410;
L390:
v1 = v[1];
t1 = *tau * v1;
v2 = v[2];
t2 = *tau * v2;
v3 = v[3];
t3 = *tau * v3;
v4 = v[4];
t4 = *tau * v4;
v5 = v[5];
t5 = *tau * v5;
v6 = v[6];
t6 = *tau * v6;
v7 = v[7];
t7 = *tau * v7;
v8 = v[8];
t8 = *tau * v8;
v9 = v[9];
t9 = *tau * v9;
v10 = v[10];
t10 = *tau * v10;
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
sum = v1 * c__[j + c_dim1] + v2 * c__[j + (c_dim1 << 1)] + v3 * c__[j + c_dim1 * 3] +
v4 * c__[j + (c_dim1 << 2)] + v5 * c__[j + c_dim1 * 5] +
v6 * c__[j + c_dim1 * 6] + v7 * c__[j + c_dim1 * 7] +
v8 * c__[j + (c_dim1 << 3)] + v9 * c__[j + c_dim1 * 9] +
v10 * c__[j + c_dim1 * 10];
c__[j + c_dim1] -= sum * t1;
c__[j + (c_dim1 << 1)] -= sum * t2;
c__[j + c_dim1 * 3] -= sum * t3;
c__[j + (c_dim1 << 2)] -= sum * t4;
c__[j + c_dim1 * 5] -= sum * t5;
c__[j + c_dim1 * 6] -= sum * t6;
c__[j + c_dim1 * 7] -= sum * t7;
c__[j + (c_dim1 << 3)] -= sum * t8;
c__[j + c_dim1 * 9] -= sum * t9;
c__[j + c_dim1 * 10] -= sum * t10;
}
goto L410;
}
L410:
return 0;
}
#ifdef __cplusplus
}
#endif