Fixed coupling coefficient issue in replacements within the internal orbital space.

Author: cthree-40

mpi_source/citruncate.c

@@ -1830,22 +1830,25 @@ void generate_docc2actvx_actv1(int nrep, struct occstr str, int str_docc,
                             xlist[*numx].index = occstr2address(newstr, eosp, ndocc,
                                                                 nactv, nvirt, elec,
                                                                 elecs);
-                            xlist[*numx].io[1] = str.istr[i];
-                            xlist[*numx].io[0] = str.istr[j];
-                            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].io[0] = str.istr[i];
+                            xlist[*numx].io[1] = str.istr[j];
+                            xlist[*numx].fo[0] = scr[l];
+                            xlist[*numx].fo[1] = scr[k];
+                            //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].fo[1] = scr[k];
                             xlist[*numx].io[1] = scr[l];
-                            xlist[*numx].permx = xlist[*numx].permx * (-1);
+                            //xlist[*numx].permx = xlist[*numx].permx * (-1);
                             (*numx)++;
                         }
                     }

mpi_source/pdavidson.c

@@ -215,20 +215,20 @@ int pdavidson(struct occstr *pstrings, struct eospace *peospace, int pegrps,
         fptr0 = fopen("v.vectors","w");
         GA_Print_file(fptr0, v_hndl);
         fclose(fptr0);
-        perform_hv_initspace(pstrings, peospace, pegrps, qstrings,
-                             qeospace, qegrps, pq_space_pairs, num_pq,
-                             moints1, moints2, aelec, belec, intorb,
-                             ndets, totcore_e, ckdim, krymax, v_hndl, d_hndl,
-                             c_hndl, w_hndl, ga_buffer_len);
+        //perform_hv_initspace(pstrings, peospace, pegrps, qstrings,
+        //                     qeospace, qegrps, pq_space_pairs, num_pq,
+        //                     moints1, moints2, aelec, belec, intorb,
+        //                     ndets, totcore_e, ckdim, krymax, v_hndl, d_hndl,
+        //                     c_hndl, w_hndl, ga_buffer_len);
         //perform_hvispacefast_debug(pstrings, peospace, pegrps, qstrings,
         //                     qeospace, qegrps, pq_space_pairs, num_pq,
         //                     moints1, moints2, aelec, belec, intorb,
         //                     ndets, totcore_e, ckdim, krymax, v_hndl, d_hndl,
         //                     c_hndl, w_hndl, ga_buffer_len, totalmo,
         //                     ndocc, nactv);
 
-        print_gavectors2file_dbl_trans(c_hndl, ndets, ckdim, "c.old");
-        GA_Zero(c_hndl);
+        //print_gavectors2file_dbl_trans(c_hndl, ndets, ckdim, "c.old");
+        //GA_Zero(c_hndl);
 
 #endif