Context: strict_braket_symmetry -> assert_strict_braket_symmetry

SeQuant/core/attr.hpp

@@ -34,11 +34,10 @@ enum class Symmetry { Symm, Antisymm, Nonsymm };
 ///       index for a single particle, only whole bra-ket swaps are considered.
 enum class BraKetSymmetry { Symm, Conjugate, Nonsymm };
 
-/// describes whether to ignore the vector space semantics of bra/ket slots,
-/// i.e. treat them as aux indices.
-/// @note StrictBraKetSymmetry::No is a bad idea if working with complex-valued
-/// tensors, or nonunit metric, or in general
-enum class StrictBraKetSymmetry { Yes, No };
+/// describes whether to SEQUANT_ASSERT the vector space semantics of bra/ket
+/// slots in tensor networks
+/// @sa Context::assert_strict_braket_symmetry
+enum class AssertStrictBraKetSymmetry { Yes, No };
 
 /// describes type of single-particle basis
 enum class SPBasis { Spinor, Spinfree };

SeQuant/core/context.cpp

@@ -22,7 +22,8 @@ bool operator==(const Context& ctx1, const Context& ctx2) {
   else
     return ctx1.vacuum() == ctx2.vacuum() && ctx1.metric() == ctx2.metric() &&
            ctx1.braket_symmetry() == ctx2.braket_symmetry() &&
-           ctx1.strict_braket_symmetry() == ctx2.strict_braket_symmetry() &&
+           ctx1.assert_strict_braket_symmetry() ==
+               ctx2.assert_strict_braket_symmetry() &&
            ctx1.spbasis() == ctx2.spbasis() &&
            ctx1.first_dummy_index_ordinal() ==
                ctx2.first_dummy_index_ordinal() &&
@@ -128,7 +129,7 @@ Context::Context(Options options)
       vacuum_(options.vacuum),
       metric_(options.metric),
       braket_symmetry_(options.braket_symmetry),
-      strict_braket_symmetry_(options.strict_braket_symmetry),
+      assert_strict_braket_symmetry_(options.assert_strict_braket_symmetry),
       spbasis_(options.spbasis),
       first_dummy_index_ordinal_(options.first_dummy_index_ordinal),
       canonicalization_options_(options.canonicalization_options),
@@ -158,8 +159,8 @@ IndexSpaceMetric Context::metric() const { return metric_; }
 
 BraKetSymmetry Context::braket_symmetry() const { return braket_symmetry_; }
 
-StrictBraKetSymmetry Context::strict_braket_symmetry() const {
-  return strict_braket_symmetry_;
+bool Context::assert_strict_braket_symmetry() const {
+  return assert_strict_braket_symmetry_;
 }
 
 SPBasis Context::spbasis() const { return spbasis_; }
@@ -204,8 +205,10 @@ Context& Context::set(BraKetSymmetry braket_symmetry) {
   return *this;
 }
 
-Context& Context::set(StrictBraKetSymmetry strict_braket_symmetry) {
-  strict_braket_symmetry_ = strict_braket_symmetry;
+Context& Context::set(
+    AssertStrictBraKetSymmetry assert_strict_braket_symmetry) {
+  assert_strict_braket_symmetry_ =
+      assert_strict_braket_symmetry == AssertStrictBraKetSymmetry::Yes;
   return *this;
 }
 

SeQuant/core/context.hpp

@@ -53,7 +53,7 @@ class Context {
     constexpr static auto vacuum = Vacuum::Physical;
     constexpr static auto metric = IndexSpaceMetric::Unit;
     constexpr static auto braket_symmetry = BraKetSymmetry::Conjugate;
-    constexpr static auto strict_braket_symmetry = StrictBraKetSymmetry::Yes;
+    constexpr static auto assert_strict_braket_symmetry = true;
     constexpr static auto spbasis = SPBasis::Spinor;
     constexpr static auto first_dummy_index_ordinal = 100;
     constexpr static auto braket_typesetting = BraKetTypesetting::ContraSub;
@@ -75,8 +75,9 @@ class Context {
       IndexSpaceMetric metric = Defaults::metric;
       /// the BraKetSymmetry object
       BraKetSymmetry braket_symmetry = Defaults::braket_symmetry;
-      /// the StrictBraKetSymmetry object
-      StrictBraKetSymmetry strict_braket_symmetry = Defaults::strict_braket_symmetry;
+      /// the flag that controls the strictness of bra-ket checks in
+      /// tensor network construction
+      bool assert_strict_braket_symmetry = Defaults::assert_strict_braket_symmetry;
       /// the SPBasis object
       SPBasis spbasis = Defaults::spbasis;
       /// the first dummy index ordinal
@@ -135,8 +136,15 @@ class Context {
   IndexSpaceMetric metric() const;
   /// \return BraKetSymmetry of this context
   BraKetSymmetry braket_symmetry() const;
-  /// \return StrictBraKetSymmetry of this context
-  StrictBraKetSymmetry strict_braket_symmetry() const;
+  /// \return true if strict bra-ket symmetry is asserted;
+  /// setting this to false (via `Context::set(AssertStrictBraKetSymmetry::No)`)
+  /// allows arbitrary contractions of bra/ket modes as if they were aux indices.
+  /// @note disabling strict bra-ket symmetry assertions is a bad idea if
+  /// working with complex-valued tensors, or nonunit metric, or in general
+  /// @warning if SeQuant was configured with `SEQUANT_ASSERT_BEHAVIOR=IGNORE`
+  /// the strict bra-ket contraction checks are turned off even if
+  /// this returns true
+  bool assert_strict_braket_symmetry() const;
   /// \return SPBasis of this context
   SPBasis spbasis() const;
   /// \return first ordinal of the dummy indices generated by calls to
@@ -173,10 +181,10 @@ class Context {
   /// \param braket_symmetry BraKetSymmetry
   /// \return ref to `*this`, for chaining
   Context& set(BraKetSymmetry braket_symmetry);
-  /// Sets the StrictBraKetSymmetry for this context, convenient for chaining
-  /// \param strict_braket_symmetry StrictBraKetSymmetry
+  /// Sets the bra-ket strict assertion flag for this context, convenient for chaining
+  /// \param assert_strict_braket_symmetry AssertStrictBraKetSymmetry
   /// \return ref to `*this`, for chaining
-  Context& set(StrictBraKetSymmetry strict_braket_symmetry);
+  Context& set(AssertStrictBraKetSymmetry assert_strict_braket_symmetry);
   /// Sets the SPBasis for this context, convenient for chaining
   /// \param spbasis SPBasis
   /// \return ref to `*this`, for chaining
@@ -202,7 +210,7 @@ class Context {
   Vacuum vacuum_ = Defaults::vacuum;
   IndexSpaceMetric metric_ = Defaults::metric;
   BraKetSymmetry braket_symmetry_ = Defaults::braket_symmetry;
-  StrictBraKetSymmetry strict_braket_symmetry_ = Defaults::strict_braket_symmetry;
+  bool assert_strict_braket_symmetry_ = Defaults::assert_strict_braket_symmetry;
   SPBasis spbasis_ = Defaults::spbasis;
   std::size_t first_dummy_index_ordinal_ = Defaults::first_dummy_index_ordinal;
   std::optional<CanonicalizeOptions> canonicalization_options_ = std::nullopt;

SeQuant/core/space.hpp

@@ -374,7 +374,7 @@ class IndexSpace {
   using Type = TypeAttr;
   using QuantumNumbers = QuantumNumbersAttr;
 
-  /// exception type thrown when ancountered unknown/invalid
+  /// exception type thrown when encountered unknown/invalid
   /// IndexSpace::base_key() or Index::label()
   struct bad_key : std::invalid_argument {
     bad_key() : std::invalid_argument("bad key") {}

SeQuant/core/tensor_network/v3.cpp

@@ -1210,8 +1210,7 @@ TensorNetworkV3::Graph TensorNetworkV3::create_graph(
 
     // strict bra-ket sanity checks
     if constexpr (assert_enabled()) {
-      if (get_default_context().strict_braket_symmetry() ==
-          StrictBraKetSymmetry::Yes) {
+      if (get_default_context().assert_strict_braket_symmetry()) {
         // dummy (anonymous) edges to
         // - involve at most 2 bra and/or ket indices (if BraKetSymmetry::Symm)
         // or 1 bra and 1 ket index

SeQuant/core/utility/exception.hpp

@@ -5,6 +5,7 @@
 #ifndef SEQUANT_CORE_UTILITY_EXCEPTION_HPP
 #define SEQUANT_CORE_UTILITY_EXCEPTION_HPP
 
+#include <exception>
 #include <string>
 
 namespace sequant {

SeQuant/core/wick.hpp

@@ -616,7 +616,7 @@ class WickTheorem {
            get_default_context(S).vacuum() == Vacuum::SingleProduct)))
       throw std::logic_error(
           "WickTheorem::compute: spinfree=true supported only for physical "
-          "vacuum and for Fermi facuum");
+          "vacuum and for Fermi vacuum");
 
     if (!all_indices_) {
       extract_indices(*input_);

tests/unit/test_eval_ta.cpp

@@ -722,10 +722,10 @@ TEST_CASE("eval_with_tiledarray", "[eval]") {
         REQUIRE(equal_tarrays(eval_rdm, man_rdm, "a2,a1,i1,i2"));
       }
 
-      {  // multiple bra or ket indices require StrictBraKetSymm::No
+      {  // multiple bra or ket indices require AssertStrictBraKetSymmetry::No
         auto ctx_resetter = sequant::set_scoped_default_context(
             sequant::Context{sequant::get_default_context()}.set(
-                sequant::StrictBraKetSymmetry::No));
+                sequant::AssertStrictBraKetSymmetry::No));
 
         // hyperindex i1 in ket slots of 3 tensors
         auto expr2 = deserialize(L"T{a1;i1} T{a2;i1} T{a3;i1}");