modified dump2sq, iccの-qopenmpでTHREAD>1でS(Q)がおかしい。調査中

dump2sq.c

@@ -261,7 +261,6 @@ void CalcCn_pp(DATA *data, HEAD *head, TYPE *type, DATASET *cn,
 /* ####################################################################### */
 void CalcSq(HEAD *head, TYPE *type, DATASET *gr, DATASET *sq){
   int i, j, k;
-  double r, q;
   double keisuu, sekibun;
   double **sq_;
 
@@ -270,15 +269,15 @@ void CalcSq(HEAD *head, TYPE *type, DATASET *gr, DATASET *sq){
   
   for (i=0; i<sq->n; i++)
     for (j=0; j<sq->m; j++ )sq_[i][j] = 0.0;
-
+  
+  /* X線・中性子の散乱理論入門 pp. 143-144 */
   for (i=0; i<sq->n; i++){
-    q = sq->x[i];
-    keisuu = 4.0 * M_PI * head->rho / q;
+    keisuu = 4.0 * M_PI * head->rho / sq->x[i];
     for (j=0; j<type->pairs; j++){
       sekibun = 0.0;
       for (k=0; k<gr->n; k++){  /* rで積分 */
-	r = gr->x[k];
-        sekibun = sekibun + r * (gr->y[k][j] - 1.0)* sin(q * r) * gr->dx;
+        sekibun = sekibun + gr->x[k] * (gr->y[k][j] - 1.0)*
+	  sin(sq->x[i] * gr->x[k]) * gr->dx;
       }
       sq_[i][j] = keisuu * sekibun;
     }