Fixed some bugs in coupling coefficient computation. CI energy still not equal to Col7 or hmatels[][] values.

Author: cthree-40

mpi_source/citruncate.c

@@ -1966,13 +1966,17 @@ void generate_docc2actvx_docc1(int nrep, struct occstr str, int str_docc,
                             xlist[*numx].io[1] = str.istr[j];
                             xlist[*numx].fo[0] = scr[k];
                             xlist[*numx].fo[1] = scr[l];
+                            xlist[*numx].permx = pindex_double_rep_cas(newstr.byte1,
+                                                                       xlist[*numx].io,
+                                                                       xlist[*numx].fo,
+                                                                       intorb);
 
-                            xlist[*numx].permx = pindex_double_rep_str(newstr.istr,
-                                                                   xlist[*numx].io[0],
-                                                                   xlist[*numx].fo[0],
-                                                                   xlist[*numx].io[1],
-                                                                   xlist[*numx].fo[1],
-                                                                   elec);
+//                            xlist[*numx].permx = pindex_double_rep_str(newstr.istr,
+//                                                                   xlist[*numx].io[0],
+//                                                                   xlist[*numx].fo[0],
+//                                                                   xlist[*numx].io[1],
+//                                                                   xlist[*numx].fo[1],
+//                                                                   elec);
                             (*numx)++;
                         }
                     }
@@ -2009,12 +2013,16 @@ void generate_docc2actvx_docc1(int nrep, struct occstr str, int str_docc,
                             xlist[*numx].fo[0] = scr[k];
                             xlist[*numx].fo[1] = scr[l];
 
-                            xlist[*numx].permx = pindex_double_rep_str(newstr.istr,
-                                                                   xlist[*numx].io[0],
-                                                                   xlist[*numx].fo[0],
-                                                                   xlist[*numx].io[1],
-                                                                   xlist[*numx].fo[1],
-                                                                   elec);
+                            xlist[*numx].permx = pindex_double_rep_cas(newstr.byte1,
+                                                                       xlist[*numx].io,
+                                                                       xlist[*numx].fo,
+                                                                       intorb);
+//                            xlist[*numx].permx = pindex_double_rep_str(newstr.istr,
+//                                                                   xlist[*numx].io[0],
+//                                                                   xlist[*numx].fo[0],
+//                                                                   xlist[*numx].io[1],
+//                                                                   xlist[*numx].fo[1],
+//                                                                   elec);
                             (*numx)++;
                         }
                     }
@@ -2690,12 +2698,16 @@ void generate_doccx_actvx(int nrep, struct occstr str, int str_docc,
                         xlist[*numx].fo[0] = scr[k];
                         xlist[*numx].fo[1] = scr[l];
 
-                        xlist[*numx].permx = pindex_double_rep_str(newstr.istr,
-                                                                   xlist[*numx].io[0],
-                                                                   xlist[*numx].fo[0],
-                                                                   xlist[*numx].io[1],
-                                                                   xlist[*numx].fo[1],
-                                                                   elec);
+//                        xlist[*numx].permx = pindex_double_rep_str(newstr.istr,
+//                                                                   xlist[*numx].io[0],
+//                                                                   xlist[*numx].fo[0],
+//                                                                   xlist[*numx].io[1],
+//                                                                   xlist[*numx].fo[1],
+//                                                                   elec);
+                        xlist[*numx].permx = pindex_double_rep_cas(newstr.byte1,
+                                                                       xlist[*numx].io,
+                                                                       xlist[*numx].fo,
+                                                                       intorb);
                         xlist[*numx].io[0] = str.istr[i];
                         xlist[*numx].fo[0] = str.istr[j];
                         xlist[*numx].io[1] = scr[k];