update linalg for ML-QUIP

2024-11-09 04:04:52 -05:00
parent 324e795237
commit a1a2a54f72
69 changed files with 15699 additions and 0 deletions
--- a/lib/linalg/zgetrf2.cpp
+++ b/lib/linalg/zgetrf2.cpp
@ -0,0 +1,117 @@
+#ifdef __cplusplus
+extern "C" {
+#endif
+#include "lmp_f2c.h"
+static doublecomplex c_b1 = {1., 0.};
+static integer c__1 = 1;
+int zgetrf2_(integer *m, integer *n, doublecomplex *a, integer *lda, integer *ipiv, integer *info)
+{
+    integer a_dim1, a_offset, i__1, i__2;
+    doublecomplex z__1;
+    double z_lmp_abs(doublecomplex *);
+    void z_lmp_div(doublecomplex *, doublecomplex *, doublecomplex *);
+    integer i__, n1, n2;
+    doublecomplex temp;
+    integer iinfo;
+    doublereal sfmin;
+    extern int zscal_(integer *, doublecomplex *, doublecomplex *, integer *),
+        zgemm_(char *, char *, integer *, integer *, integer *, doublecomplex *, doublecomplex *,
+               integer *, doublecomplex *, integer *, doublecomplex *, doublecomplex *, integer *,
+               ftnlen, ftnlen),
+        ztrsm_(char *, char *, char *, char *, integer *, integer *, doublecomplex *,
+               doublecomplex *, integer *, doublecomplex *, integer *, ftnlen, ftnlen, ftnlen,
+               ftnlen);
+    extern doublereal dlamch_(char *, ftnlen);
+    extern int xerbla_(char *, integer *, ftnlen);
+    extern integer izamax_(integer *, doublecomplex *, integer *);
+    extern int zlaswp_(integer *, doublecomplex *, integer *, integer *, integer *, integer *,
+                       integer *);
+    a_dim1 = *lda;
+    a_offset = 1 + a_dim1;
+    a -= a_offset;
+    --ipiv;
+    *info = 0;
+    if (*m < 0) {
+        *info = -1;
+    } else if (*n < 0) {
+        *info = -2;
+    } else if (*lda < max(1, *m)) {
+        *info = -4;
+    }
+    if (*info != 0) {
+        i__1 = -(*info);
+        xerbla_((char *)"ZGETRF2", &i__1, (ftnlen)7);
+        return 0;
+    }
+    if (*m == 0 || *n == 0) {
+        return 0;
+    }
+    if (*m == 1) {
+        ipiv[1] = 1;
+        i__1 = a_dim1 + 1;
+        if (a[i__1].r == 0. && a[i__1].i == 0.) {
+            *info = 1;
+        }
+    } else if (*n == 1) {
+        sfmin = dlamch_((char *)"S", (ftnlen)1);
+        i__ = izamax_(m, &a[a_dim1 + 1], &c__1);
+        ipiv[1] = i__;
+        i__1 = i__ + a_dim1;
+        if (a[i__1].r != 0. || a[i__1].i != 0.) {
+            if (i__ != 1) {
+                i__1 = a_dim1 + 1;
+                temp.r = a[i__1].r, temp.i = a[i__1].i;
+                i__1 = a_dim1 + 1;
+                i__2 = i__ + a_dim1;
+                a[i__1].r = a[i__2].r, a[i__1].i = a[i__2].i;
+                i__1 = i__ + a_dim1;
+                a[i__1].r = temp.r, a[i__1].i = temp.i;
+            }
+            if (z_lmp_abs(&a[a_dim1 + 1]) >= sfmin) {
+                i__1 = *m - 1;
+                z_lmp_div(&z__1, &c_b1, &a[a_dim1 + 1]);
+                zscal_(&i__1, &z__1, &a[a_dim1 + 2], &c__1);
+            } else {
+                i__1 = *m - 1;
+                for (i__ = 1; i__ <= i__1; ++i__) {
+                    i__2 = i__ + 1 + a_dim1;
+                    z_lmp_div(&z__1, &a[i__ + 1 + a_dim1], &a[a_dim1 + 1]);
+                    a[i__2].r = z__1.r, a[i__2].i = z__1.i;
+                }
+            }
+        } else {
+            *info = 1;
+        }
+    } else {
+        n1 = min(*m, *n) / 2;
+        n2 = *n - n1;
+        zgetrf2_(m, &n1, &a[a_offset], lda, &ipiv[1], &iinfo);
+        if (*info == 0 && iinfo > 0) {
+            *info = iinfo;
+        }
+        zlaswp_(&n2, &a[(n1 + 1) * a_dim1 + 1], lda, &c__1, &n1, &ipiv[1], &c__1);
+        ztrsm_((char *)"L", (char *)"L", (char *)"N", (char *)"U", &n1, &n2, &c_b1, &a[a_offset], lda, &a[(n1 + 1) * a_dim1 + 1],
+               lda, (ftnlen)1, (ftnlen)1, (ftnlen)1, (ftnlen)1);
+        i__1 = *m - n1;
+        z__1.r = -1., z__1.i = -0.;
+        zgemm_((char *)"N", (char *)"N", &i__1, &n2, &n1, &z__1, &a[n1 + 1 + a_dim1], lda,
+               &a[(n1 + 1) * a_dim1 + 1], lda, &c_b1, &a[n1 + 1 + (n1 + 1) * a_dim1], lda,
+               (ftnlen)1, (ftnlen)1);
+        i__1 = *m - n1;
+        zgetrf2_(&i__1, &n2, &a[n1 + 1 + (n1 + 1) * a_dim1], lda, &ipiv[n1 + 1], &iinfo);
+        if (*info == 0 && iinfo > 0) {
+            *info = iinfo + n1;
+        }
+        i__1 = min(*m, *n);
+        for (i__ = n1 + 1; i__ <= i__1; ++i__) {
+            ipiv[i__] += n1;
+        }
+        i__1 = n1 + 1;
+        i__2 = min(*m, *n);
+        zlaswp_(&n1, &a[a_dim1 + 1], lda, &i__1, &i__2, &ipiv[1], &c__1);
+    }
+    return 0;
+}
+#ifdef __cplusplus
+}
+#endif