Fix hopping buffer layout for large multi-orbital models

dean0x7d · Jul 12, 2017 · 867b741 · 867b741
1 parent 634e9fd
commit 867b741
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Showing 2 changed files with 27 additions and 6 deletions.
diff --git a/cppcore/include/hamiltonian/HamiltonianModifiers.hpp b/cppcore/include/hamiltonian/HamiltonianModifiers.hpp
@@ -218,12 +218,12 @@ struct HoppingBuffer {
           hoppings(size * unit_hopping.size()),
           pos1(size), pos2(size) {}
 
-    /// Replicate each value from the `unit_hopping` matrix `size` times
-    void reset_hoppings() {
+    /// Replicate each value from the `unit_hopping` matrix `num` times
+    void reset_hoppings(idx_t num) {
         auto start = idx_t{0};
         for (auto const& value : unit_hopping) {
-            hoppings.segment(start, size).setConstant(value);
-            start += size;
+            hoppings.segment(start, num).setConstant(value);
+            start += num;
         }
     }
 
@@ -269,15 +269,14 @@ void HamiltonianModifiers::apply_to_hoppings_impl(System const& system,
 
         auto buffer = HoppingBuffer<scalar_t>(hopping_family.energy, block.size());
         for (auto const coo_slice : sliced(block.coordinates(), buffer.size)) {
-            buffer.reset_hoppings();
-
             auto size = idx_t{0};
             for (auto const& coo : coo_slice) {
                 buffer.pos1[size] = system.positions[coo.row];
                 buffer.pos2[size] = detail::shifted(system.positions[coo.col], system_or_boundary);
                 ++size;
             }
 
+            buffer.reset_hoppings(size);
             for (auto const& modifier : hopping) {
                 modifier.apply(buffer.hoppings_ref(size), buffer.pos1.head(size),
                                buffer.pos2.head(size), hopping_name);

diff --git a/cppcore/tests/test_detail.cpp b/cppcore/tests/test_detail.cpp
@@ -2,6 +2,7 @@
 #include <complex>
 
 #include "Model.hpp"
+#include "detail/algorithm.hpp"
 using namespace cpb;
 
 namespace static_test_typelist {
@@ -34,3 +35,24 @@ TEST_CASE("Symmetry masks") {
         }));
     }
 }
+
+TEST_CASE("sliced") {
+    auto const v = []{
+        auto result = std::vector<int>(10);
+        std::iota(result.begin(), result.end(), 0);
+        return result;
+    }();
+    REQUIRE_THAT(v, Catch::Equals(std::vector<int>{0, 1, 2, 3, 4, 5, 6, 7, 8, 9}));
+
+    auto vectors = std::vector<std::vector<int>>();
+    for (auto const& slice : sliced(v, 3)) {
+        auto tmp = std::vector<int>();
+        std::copy(slice.begin(), slice.end(), std::back_inserter(tmp));
+        vectors.push_back(tmp);
+    }
+    REQUIRE(vectors.size() == 4);
+    REQUIRE_THAT(vectors[0], Catch::Equals(std::vector<int>{0, 1, 2}));
+    REQUIRE_THAT(vectors[1], Catch::Equals(std::vector<int>{3, 4, 5}));
+    REQUIRE_THAT(vectors[2], Catch::Equals(std::vector<int>{6, 7, 8}));
+    REQUIRE_THAT(vectors[3], Catch::Equals(std::vector<int>{9}));
+}