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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
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lib/linalg/dlaln2.cpp Normal file
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#ifdef __cplusplus
extern "C" {
#endif
#include "lmp_f2c.h"
int dlaln2_(logical *ltrans, integer *na, integer *nw, doublereal *smin, doublereal *ca,
doublereal *a, integer *lda, doublereal *d1, doublereal *d2, doublereal *b,
integer *ldb, doublereal *wr, doublereal *wi, doublereal *x, integer *ldx,
doublereal *scale, doublereal *xnorm, integer *info)
{
static logical zswap[4] = {FALSE_, FALSE_, TRUE_, TRUE_};
static logical rswap[4] = {FALSE_, TRUE_, FALSE_, TRUE_};
static integer ipivot[16] = {1, 2, 3, 4, 2, 1, 4, 3, 3, 4, 1, 2, 4, 3, 2, 1};
integer a_dim1, a_offset, b_dim1, b_offset, x_dim1, x_offset;
doublereal d__1, d__2, d__3, d__4, d__5, d__6;
static doublereal equiv_0[4], equiv_1[4];
integer j;
#define ci (equiv_0)
#define cr (equiv_1)
doublereal bi1, bi2, br1, br2, xi1, xi2, xr1, xr2, ci21, ci22, cr21, cr22, li21, csi, ui11,
lr21, ui12, ui22;
#define civ (equiv_0)
doublereal csr, ur11, ur12, ur22;
#define crv (equiv_1)
doublereal bbnd, cmax, ui11r, ui12s, temp, ur11r, ur12s, u22abs;
integer icmax;
doublereal bnorm, cnorm, smini;
extern doublereal dlamch_(char *, ftnlen);
extern int dladiv_(doublereal *, doublereal *, doublereal *, doublereal *, doublereal *,
doublereal *);
doublereal bignum, smlnum;
a_dim1 = *lda;
a_offset = 1 + a_dim1;
a -= a_offset;
b_dim1 = *ldb;
b_offset = 1 + b_dim1;
b -= b_offset;
x_dim1 = *ldx;
x_offset = 1 + x_dim1;
x -= x_offset;
smlnum = 2. * dlamch_((char *)"Safe minimum", (ftnlen)12);
bignum = 1. / smlnum;
smini = max(*smin, smlnum);
*info = 0;
*scale = 1.;
if (*na == 1) {
if (*nw == 1) {
csr = *ca * a[a_dim1 + 1] - *wr * *d1;
cnorm = abs(csr);
if (cnorm < smini) {
csr = smini;
cnorm = smini;
*info = 1;
}
bnorm = (d__1 = b[b_dim1 + 1], abs(d__1));
if (cnorm < 1. && bnorm > 1.) {
if (bnorm > bignum * cnorm) {
*scale = 1. / bnorm;
}
}
x[x_dim1 + 1] = b[b_dim1 + 1] * *scale / csr;
*xnorm = (d__1 = x[x_dim1 + 1], abs(d__1));
} else {
csr = *ca * a[a_dim1 + 1] - *wr * *d1;
csi = -(*wi) * *d1;
cnorm = abs(csr) + abs(csi);
if (cnorm < smini) {
csr = smini;
csi = 0.;
cnorm = smini;
*info = 1;
}
bnorm = (d__1 = b[b_dim1 + 1], abs(d__1)) + (d__2 = b[(b_dim1 << 1) + 1], abs(d__2));
if (cnorm < 1. && bnorm > 1.) {
if (bnorm > bignum * cnorm) {
*scale = 1. / bnorm;
}
}
d__1 = *scale * b[b_dim1 + 1];
d__2 = *scale * b[(b_dim1 << 1) + 1];
dladiv_(&d__1, &d__2, &csr, &csi, &x[x_dim1 + 1], &x[(x_dim1 << 1) + 1]);
*xnorm = (d__1 = x[x_dim1 + 1], abs(d__1)) + (d__2 = x[(x_dim1 << 1) + 1], abs(d__2));
}
} else {
cr[0] = *ca * a[a_dim1 + 1] - *wr * *d1;
cr[3] = *ca * a[(a_dim1 << 1) + 2] - *wr * *d2;
if (*ltrans) {
cr[2] = *ca * a[a_dim1 + 2];
cr[1] = *ca * a[(a_dim1 << 1) + 1];
} else {
cr[1] = *ca * a[a_dim1 + 2];
cr[2] = *ca * a[(a_dim1 << 1) + 1];
}
if (*nw == 1) {
cmax = 0.;
icmax = 0;
for (j = 1; j <= 4; ++j) {
if ((d__1 = crv[j - 1], abs(d__1)) > cmax) {
cmax = (d__1 = crv[j - 1], abs(d__1));
icmax = j;
}
}
if (cmax < smini) {
d__3 = (d__1 = b[b_dim1 + 1], abs(d__1)), d__4 = (d__2 = b[b_dim1 + 2], abs(d__2));
bnorm = max(d__3, d__4);
if (smini < 1. && bnorm > 1.) {
if (bnorm > bignum * smini) {
*scale = 1. / bnorm;
}
}
temp = *scale / smini;
x[x_dim1 + 1] = temp * b[b_dim1 + 1];
x[x_dim1 + 2] = temp * b[b_dim1 + 2];
*xnorm = temp * bnorm;
*info = 1;
return 0;
}
ur11 = crv[icmax - 1];
cr21 = crv[ipivot[(icmax << 2) - 3] - 1];
ur12 = crv[ipivot[(icmax << 2) - 2] - 1];
cr22 = crv[ipivot[(icmax << 2) - 1] - 1];
ur11r = 1. / ur11;
lr21 = ur11r * cr21;
ur22 = cr22 - ur12 * lr21;
if (abs(ur22) < smini) {
ur22 = smini;
*info = 1;
}
if (rswap[icmax - 1]) {
br1 = b[b_dim1 + 2];
br2 = b[b_dim1 + 1];
} else {
br1 = b[b_dim1 + 1];
br2 = b[b_dim1 + 2];
}
br2 -= lr21 * br1;
d__2 = (d__1 = br1 * (ur22 * ur11r), abs(d__1)), d__3 = abs(br2);
bbnd = max(d__2, d__3);
if (bbnd > 1. && abs(ur22) < 1.) {
if (bbnd >= bignum * abs(ur22)) {
*scale = 1. / bbnd;
}
}
xr2 = br2 * *scale / ur22;
xr1 = *scale * br1 * ur11r - xr2 * (ur11r * ur12);
if (zswap[icmax - 1]) {
x[x_dim1 + 1] = xr2;
x[x_dim1 + 2] = xr1;
} else {
x[x_dim1 + 1] = xr1;
x[x_dim1 + 2] = xr2;
}
d__1 = abs(xr1), d__2 = abs(xr2);
*xnorm = max(d__1, d__2);
if (*xnorm > 1. && cmax > 1.) {
if (*xnorm > bignum / cmax) {
temp = cmax / bignum;
x[x_dim1 + 1] = temp * x[x_dim1 + 1];
x[x_dim1 + 2] = temp * x[x_dim1 + 2];
*xnorm = temp * *xnorm;
*scale = temp * *scale;
}
}
} else {
ci[0] = -(*wi) * *d1;
ci[1] = 0.;
ci[2] = 0.;
ci[3] = -(*wi) * *d2;
cmax = 0.;
icmax = 0;
for (j = 1; j <= 4; ++j) {
if ((d__1 = crv[j - 1], abs(d__1)) + (d__2 = civ[j - 1], abs(d__2)) > cmax) {
cmax = (d__1 = crv[j - 1], abs(d__1)) + (d__2 = civ[j - 1], abs(d__2));
icmax = j;
}
}
if (cmax < smini) {
d__5 = (d__1 = b[b_dim1 + 1], abs(d__1)) + (d__2 = b[(b_dim1 << 1) + 1], abs(d__2)),
d__6 = (d__3 = b[b_dim1 + 2], abs(d__3)) + (d__4 = b[(b_dim1 << 1) + 2], abs(d__4));
bnorm = max(d__5, d__6);
if (smini < 1. && bnorm > 1.) {
if (bnorm > bignum * smini) {
*scale = 1. / bnorm;
}
}
temp = *scale / smini;
x[x_dim1 + 1] = temp * b[b_dim1 + 1];
x[x_dim1 + 2] = temp * b[b_dim1 + 2];
x[(x_dim1 << 1) + 1] = temp * b[(b_dim1 << 1) + 1];
x[(x_dim1 << 1) + 2] = temp * b[(b_dim1 << 1) + 2];
*xnorm = temp * bnorm;
*info = 1;
return 0;
}
ur11 = crv[icmax - 1];
ui11 = civ[icmax - 1];
cr21 = crv[ipivot[(icmax << 2) - 3] - 1];
ci21 = civ[ipivot[(icmax << 2) - 3] - 1];
ur12 = crv[ipivot[(icmax << 2) - 2] - 1];
ui12 = civ[ipivot[(icmax << 2) - 2] - 1];
cr22 = crv[ipivot[(icmax << 2) - 1] - 1];
ci22 = civ[ipivot[(icmax << 2) - 1] - 1];
if (icmax == 1 || icmax == 4) {
if (abs(ur11) > abs(ui11)) {
temp = ui11 / ur11;
d__1 = temp;
ur11r = 1. / (ur11 * (d__1 * d__1 + 1.));
ui11r = -temp * ur11r;
} else {
temp = ur11 / ui11;
d__1 = temp;
ui11r = -1. / (ui11 * (d__1 * d__1 + 1.));
ur11r = -temp * ui11r;
}
lr21 = cr21 * ur11r;
li21 = cr21 * ui11r;
ur12s = ur12 * ur11r;
ui12s = ur12 * ui11r;
ur22 = cr22 - ur12 * lr21;
ui22 = ci22 - ur12 * li21;
} else {
ur11r = 1. / ur11;
ui11r = 0.;
lr21 = cr21 * ur11r;
li21 = ci21 * ur11r;
ur12s = ur12 * ur11r;
ui12s = ui12 * ur11r;
ur22 = cr22 - ur12 * lr21 + ui12 * li21;
ui22 = -ur12 * li21 - ui12 * lr21;
}
u22abs = abs(ur22) + abs(ui22);
if (u22abs < smini) {
ur22 = smini;
ui22 = 0.;
*info = 1;
}
if (rswap[icmax - 1]) {
br2 = b[b_dim1 + 1];
br1 = b[b_dim1 + 2];
bi2 = b[(b_dim1 << 1) + 1];
bi1 = b[(b_dim1 << 1) + 2];
} else {
br1 = b[b_dim1 + 1];
br2 = b[b_dim1 + 2];
bi1 = b[(b_dim1 << 1) + 1];
bi2 = b[(b_dim1 << 1) + 2];
}
br2 = br2 - lr21 * br1 + li21 * bi1;
bi2 = bi2 - li21 * br1 - lr21 * bi1;
d__1 = (abs(br1) + abs(bi1)) * (u22abs * (abs(ur11r) + abs(ui11r))),
d__2 = abs(br2) + abs(bi2);
bbnd = max(d__1, d__2);
if (bbnd > 1. && u22abs < 1.) {
if (bbnd >= bignum * u22abs) {
*scale = 1. / bbnd;
br1 = *scale * br1;
bi1 = *scale * bi1;
br2 = *scale * br2;
bi2 = *scale * bi2;
}
}
dladiv_(&br2, &bi2, &ur22, &ui22, &xr2, &xi2);
xr1 = ur11r * br1 - ui11r * bi1 - ur12s * xr2 + ui12s * xi2;
xi1 = ui11r * br1 + ur11r * bi1 - ui12s * xr2 - ur12s * xi2;
if (zswap[icmax - 1]) {
x[x_dim1 + 1] = xr2;
x[x_dim1 + 2] = xr1;
x[(x_dim1 << 1) + 1] = xi2;
x[(x_dim1 << 1) + 2] = xi1;
} else {
x[x_dim1 + 1] = xr1;
x[x_dim1 + 2] = xr2;
x[(x_dim1 << 1) + 1] = xi1;
x[(x_dim1 << 1) + 2] = xi2;
}
d__1 = abs(xr1) + abs(xi1), d__2 = abs(xr2) + abs(xi2);
*xnorm = max(d__1, d__2);
if (*xnorm > 1. && cmax > 1.) {
if (*xnorm > bignum / cmax) {
temp = cmax / bignum;
x[x_dim1 + 1] = temp * x[x_dim1 + 1];
x[x_dim1 + 2] = temp * x[x_dim1 + 2];
x[(x_dim1 << 1) + 1] = temp * x[(x_dim1 << 1) + 1];
x[(x_dim1 << 1) + 2] = temp * x[(x_dim1 << 1) + 2];
*xnorm = temp * *xnorm;
*scale = temp * *scale;
}
}
}
}
return 0;
}
#undef crv
#undef civ
#undef cr
#undef ci
#ifdef __cplusplus
}
#endif