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/dcombssq.cpp
+++ b/lib/linalg/dcombssq.cpp
@ -0,0 +1,26 @@
+#ifdef __cplusplus
+extern "C" {
+#endif
+#include "lmp_f2c.h"
+int dcombssq_(doublereal *v1, doublereal *v2)
+{
+    doublereal d__1;
+    --v2;
+    --v1;
+    if (v1[1] >= v2[1]) {
+        if (v1[1] != 0.) {
+            d__1 = v2[1] / v1[1];
+            v1[2] += d__1 * d__1 * v2[2];
+        } else {
+            v1[2] += v2[2];
+        }
+    } else {
+        d__1 = v1[1] / v2[1];
+        v1[2] = v2[2] + d__1 * d__1 * v1[2];
+        v1[1] = v2[1];
+    }
+    return 0;
+}
+#ifdef __cplusplus
+}
+#endif