Merge pull request #32 from tyzhang1993/fix_expert_bug

Fix bug in expert mode without matching contraction block.
jturney · Apr 19, 2019 · d8e1180 · d8e1180
2 parents af0b886 + 2114568
commit d8e1180
Show file tree

Hide file tree

Showing 2 changed files with 71 additions and 0 deletions.
diff --git a/src/blocked_tensor/blocked_tensor.cc b/src/blocked_tensor/blocked_tensor.cc
@@ -1164,6 +1164,9 @@ void LabeledBlockedTensor::contract(const LabeledBlockedTensorProduct &rhs,
                 }
                 if (not BT().is_block(result_key))
                     continue;
+                else if (zero_result) {
+                    BT_.block(result_key).zero();
+                }
                 for (size_t n = 0; n < nterms; ++n)
                 {
                     const LabeledBlockedTensor &lbt = rhs[n];
@@ -1177,6 +1180,9 @@ void LabeledBlockedTensor::contract(const LabeledBlockedTensorProduct &rhs,
                 }
                 unique_indices_keys.push_back(uik);
             }
+            if (unique_indices_keys.size() == 0) {
+                return;
+            }
             if (full_contraction_size > unique_indices_keys.size()) {
                 full_contraction = false;
             }
@@ -1334,6 +1340,9 @@ void LabeledBlockedTensor::contract_batched(const LabeledBlockedTensorBatchedPro
             }
             if (not BT().is_block(result_key))
                 continue;
+            else if (zero_result) {
+                BT_.block(result_key).zero();
+            }
             bool do_contraction = true;
             for (size_t n = 0; n < nterms; ++n)
             {
@@ -1352,6 +1361,9 @@ void LabeledBlockedTensor::contract_batched(const LabeledBlockedTensorBatchedPro
                 unique_indices_keys.push_back(uik);
             }
         }
+        if (unique_indices_keys.size() == 0) {
+            return;
+        }
         if (full_contraction_size > unique_indices_keys.size()) {
             full_contraction = false;
         }

diff --git a/test/test_blocks.cc b/test/test_blocks.cc
@@ -2316,6 +2316,62 @@ double test_batched_with_factor()
     return C2.norm(0);
 }
 
+double test_Oia_equal_Cbu_Guv_Tivab_expert()
+{
+    BlockedTensor::set_expert_mode(true);
+    BlockedTensor::reset_mo_spaces();
+
+    const size_t nc = 3, na = 2, nv = 5;
+
+    // define space labels
+    std::string acore_label_ = "c";
+    std::string aactv_label_ = "a";
+    std::string avirt_label_ = "v";
+
+    std::vector<size_t> core_mos_(nc);
+    for (size_t i = 0; i < nc; ++i) {
+        core_mos_[i] = i;
+    }
+    std::vector<size_t> actv_mos_(na);
+    for (size_t i = 0; i < na; ++i) {
+        actv_mos_[i] = i;
+    }
+    std::vector<size_t> virt_mos_(nv);
+    for (size_t i = 0; i < nv; ++i) {
+        virt_mos_[i] = i;
+    }
+    // add Ambit index labels
+    BlockedTensor::add_mo_space(acore_label_, "mn", core_mos_, AlphaSpin);
+    BlockedTensor::add_mo_space(aactv_label_, "uv", actv_mos_, AlphaSpin);
+    BlockedTensor::add_mo_space(avirt_label_, "ef", virt_mos_, AlphaSpin);
+
+    // define composite spaces
+    BlockedTensor::add_composite_mo_space("h", "ijkl", {acore_label_, aactv_label_});
+    BlockedTensor::add_composite_mo_space("p", "abcd", {aactv_label_, avirt_label_});
+
+    BlockedTensor G = BlockedTensor::build(CoreTensor, "Gamma1", {"aa"});
+    BlockedTensor O = BlockedTensor::build(CoreTensor, "O1 PT3 1/3", {"pc", "va"});
+    BlockedTensor C = BlockedTensor::build(CoreTensor, "C1", {"cp", "av", "pc", "va"});
+    BlockedTensor T = BlockedTensor::build(CoreTensor, "T2 Amplitudes", {"hhpp"});
+
+    Tensor Oac_t = build_and_fill("Oac", {na, nc}, a2);
+    Tensor Ovc_t = build_and_fill("Ovc", {nv, nc}, b2);
+    Tensor Ova_t = build_and_fill("Ova", {nv, na}, c2);
+
+    O.block("ac")("ia") = Oac_t("ia");
+    O.block("vc")("ia") = Ovc_t("ia");
+    O.block("va")("ia") = Ova_t("ia");
+
+    O["ia"] = C["bu"] * G["uv"] * T["ivab"];
+
+    Tensor Oac = O.block("ac");
+    double diff_oo = difference(Oac, a2).second;
+
+    BlockedTensor::set_expert_mode(false);
+
+    return diff_oo;
+}
+
 int main(int argc, char *argv[])
 {
     printf(ANSI_COLOR_RESET);
@@ -2494,6 +2550,9 @@ int main(int argc, char *argv[])
         std::make_tuple(
             kPass, test_batched_with_factor,
             "C2[\"ijrs\"] = batched(\"r\", 0.5 * A[\"abrs\"] * B[\"ijab\"])"),
+        std::make_tuple(
+            kPass, test_Oia_equal_Cbu_Guv_Tivab_expert,
+            "O[\"ia\"] = C[\"bu\"] * G[\"uv\"] * T[\"ivab\"]"),
     };
 
     std::vector<std::tuple<std::string, TestResult, double>> results;