Fix order

evangelistalab · Nov 26, 2024 · 6e7ec6d · 6e7ec6d
1 parent f870761
commit 6e7ec6d
Showing 1 changed file with 16 additions and 16 deletions.
diff --git a/forte/sparse_ci/sparse_hamiltonian.cc b/forte/sparse_ci/sparse_hamiltonian.cc
@@ -347,30 +347,30 @@ SparseOperator SparseHamiltonian::to_sparse_operator() const {
     SparseOperator H;
     size_t nmo = as_ints_->nmo();
 
-    H.add_term_from_str("[]", as_ints_->nuclear_repulsion_energy() + as_ints_->scalar_energy());
-    for (size_t i = 0; i < nmo; i++) {
-        for (size_t j = 0; j < nmo; j++) {
-            H.add_term_from_str(fmt::format("{}a+ {}a-", i, j), as_ints_->oei_a(i, j));
-            H.add_term_from_str(fmt::format("{}b+ {}b-", i, j), as_ints_->oei_b(i, j));
+    H.add_term_from_str("[]", as_ints_->nuclear_repulsion_energy() + as_ints_->scalar_energy() + as_ints_->frozen_core_energy());
+    for (size_t p = 0; p < nmo; p++) {
+        for (size_t p = 0; p < nmo; p++) {
+            H.add_term_from_str(fmt::format("{}a+ {}a-", p, q), as_ints_->oei_a(p, q));
+            H.add_term_from_str(fmt::format("{}b+ {}b-", p, q), as_ints_->oei_b(p, q));
         }
     }
 
-    for (size_t i = 0; i < nmo; i++){
-        for (size_t j = i + 1; j < nmo; j++){
-            for (size_t a = 0; a < nmo; a++){
-                for (size_t b = a + 1; b < nmo; b++){
-                    H.add_term_from_str(fmt::format("{}a+ {}a+ {}a- {}a-", i, j, a, b), as_ints_->tei_aa(i, j, a, b));
-                    H.add_term_from_str(fmt::format("{}b+ {}b+ {}b- {}b-", i, j, a, b), as_ints_->tei_bb(i, j, a, b));
+    for (size_t p = 0; p < nmo; p++){
+        for (size_t q = p + 1; q < nmo; q++){
+            for (size_t r = 0; r < nmo; r++){
+                for (size_t s = r + 1; s < nmo; s++){
+                    H.add_term_from_str(fmt::format("{}a+ {}a+ {}a- {}a-", p, q, s, r), as_ints_->tei_aa(p, q, r, s));
+                    H.add_term_from_str(fmt::format("{}b+ {}b+ {}b- {}b-", p, q, s, r), as_ints_->tei_bb(p, q, r, s));
                 }
             }
         }
     }
 
-    for (size_t i = 0; i < nmo; i++){
-        for (size_t j = 0; j < nmo; j++){
-            for (size_t a = 0; a < nmo; a++){
-                for (size_t b = 0; b < nmo; b++){
-                    H.add_term_from_str(fmt::format("{}a+ {}b+ {}b- {}a-", i, j, a, b), as_ints_->tei_ab(i, j, a, b));
+    for (size_t p = 0; p < nmo; p++){
+        for (size_t q = 0; q < nmo; q++){
+            for (size_t r = 0; r < nmo; r++){
+                for (size_t s = 0; s < nmo; s++){
+                    H.add_term_from_str(fmt::format("{}a+ {}b+ {}b- {}a-", p, q, s, r), as_ints_->tei_ab(p, q, r, s));
                 }
             }
         }