Fix a bug in ci string function

hungpham2017 · Dec 2, 2023 · 148a6fc · 148a6fc
1 parent 2119797
commit 148a6fc
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Showing 2 changed files with 3 additions and 4 deletions.
diff --git a/pyscf/lib/mcscf/fci_contract.c b/pyscf/lib/mcscf/fci_contract.c
@@ -119,9 +119,8 @@ void FCIprog_b_t1(double *ci0, double *t1,
                         sign = EXTRACT_SIGN(tab[j]);
                         if (sign == 0) {
                                 break;
-                        } else {
-                                t1[ia*bcount+str0] += sign * pci[str1];
                         }
+                        t1[ia*bcount+str0] += sign * pci[str1];
                 }
                 tab += nlinkb;
         }
@@ -176,9 +175,8 @@ void FCIspread_b_t1(double *ci1, double *t1,
                         sign = EXTRACT_SIGN(tab[j]);
                         if (sign == 0) {
                                 break;
-                        } else {
-                                pci[str1] += sign * t1[ia*bcount+str0];
                         }
+                        pci[str1] += sign * t1[ia*bcount+str0];
                 }
                 tab += nlinkb;
         }

diff --git a/pyscf/lib/mcscf/fci_string.c b/pyscf/lib/mcscf/fci_string.c
@@ -136,6 +136,7 @@ static int binomial(int n, int m)
                         val *= i;
                         val /= i - m;
                 }
+                return val;
         }
 }
-Original file line number
+Diff line change
@@ Expand Up / @@ -136,6 +136,7 @@ static int binomial(int n, int m) @@
                             val *= i;
                             val /= i - m;
                     }
+                    return val;
             }
     }
@@ Expand Down @@