for windows' toolchain sake give up and use ascii label for σpVσp ope…

…rator descriptor
evaleev · Dec 1, 2023 · 89ee10e · 89ee10e
1 parent 070bff3
commit 89ee10e
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Showing 4 changed files with 506 additions and 438 deletions.
diff --git a/include/libint2/engine.h b/include/libint2/engine.h
@@ -129,7 +129,7 @@ enum class Operator {
   //! Previous to cdbb9f3 released in v2.8.0, Standard -or- Gaussian ordering could be be specified at generator/compiler configure time.
   sphemultipole,
   /// The four components of σp . V . σp, where V is the nuclear potential.
-  σpVσp,
+  opVop,
   /// \f$ \delta(\vec{r}_1 - \vec{r}_2) \f$
   delta,
   /// (2-body) Coulomb operator = \f$ r_{12}^{-1} \f$
@@ -162,7 +162,7 @@ enum class Operator {
   invalid = -1,
   // !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!keep this updated!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   first_1body_oper = overlap,
-  last_1body_oper = σpVσp,
+  last_1body_oper = opVop,
   first_2body_oper = delta,
   last_2body_oper = stg_x_coulomb,
   first_oper = first_1body_oper,
@@ -222,7 +222,7 @@ struct operator_traits<Operator::nuclear>
 #endif
 };
 template <>
-struct operator_traits<Operator::σpVσp>
+struct operator_traits<Operator::opVop>
     : public operator_traits<Operator::nuclear> {
   static constexpr auto nopers = 4;
   static constexpr auto intrinsic_deriv_order = 2;

diff --git a/include/libint2/engine.impl.h b/include/libint2/engine.impl.h
@@ -80,15 +80,15 @@ typename std::remove_all_extents<T>::type* to_ptr1(T (&a)[N]) {
         (2emultipole,                \
          (3emultipole,               \
            (sphemultipole,           \
-            (σpVσp,                  \
+            (opVop,                  \
           (eri, (eri, (eri, (eri, (eri, (eri, (eri, (eri, (eri, (eri, BOOST_PP_NIL))))))))))))))))))))
 
 #define BOOST_PP_NBODY_OPERATOR_INDEX_TUPLE \
   BOOST_PP_MAKE_TUPLE(BOOST_PP_LIST_SIZE(BOOST_PP_NBODY_OPERATOR_LIST))
 #define BOOST_PP_NBODY_OPERATOR_INDEX_LIST \
   BOOST_PP_TUPLE_TO_LIST(BOOST_PP_NBODY_OPERATOR_INDEX_TUPLE)
 #define BOOST_PP_NBODY_OPERATOR_LAST_ONEBODY_INDEX \
-  9  // σpVσp, the 10th member of BOOST_PP_NBODY_OPERATOR_LIST, is the last
+  9  // opVop, the 10th member of BOOST_PP_NBODY_OPERATOR_LIST, is the last
      // 1-body operator
 
 // make list of braket indices for n-body ints
@@ -180,7 +180,7 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute1(
 
   const auto oper_is_nuclear =
       (oper_ == Operator::nuclear || oper_ == Operator::erf_nuclear ||
-       oper_ == Operator::erfc_nuclear || oper_ == Operator::σpVσp);
+       oper_ == Operator::erfc_nuclear || oper_ == Operator::opVop);
 
   const auto l1 = s1.contr[0].l;
   const auto l2 = s2.contr[0].l;
@@ -249,7 +249,7 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute1(
   const auto compute_directly =
       lmax == 0 && deriv_order_ == 0 &&
       (oper_ == Operator::overlap || oper_is_nuclear) &&
-      oper_ != Operator::σpVσp;
+      oper_ != Operator::opVop;
   if (compute_directly) {
     primdata_[0].stack[0] = 0;
     targets_[0] = primdata_[0].stack;
@@ -750,7 +750,7 @@ Engine::compute2_ptrs() const {
 __libint2_engine_inline unsigned int Engine::nparams() const {
   switch (oper_) {
     case Operator::nuclear:
-    case Operator::σpVσp:
+    case Operator::opVop:
       return any_cast<const operator_traits<Operator::nuclear>::oper_params_type&>(params_)
           .size();
     case Operator::erf_nuclear:
@@ -929,7 +929,7 @@ __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata, const
 
   const auto oper_is_nuclear =
       (oper_ == Operator::nuclear || oper_ == Operator::erf_nuclear ||
-       oper_ == Operator::erfc_nuclear || oper_ == Operator::σpVσp);
+       oper_ == Operator::erfc_nuclear || oper_ == Operator::opVop);
 
   // need to use HRR? see strategy.cc
   const auto l1 = s1.contr[0].l;
@@ -1032,7 +1032,7 @@ __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata, const
   primdata._0_Overlap_0_y[0] = ovlp_ss_y;
   primdata._0_Overlap_0_z[0] = ovlp_ss_z;
 
-  if (oper_ == Operator::kinetic || (deriv_order_ > 0) || oper_ == Operator::σpVσp) {
+  if (oper_ == Operator::kinetic || (deriv_order_ > 0) || oper_ == Operator::opVop) {
 #if LIBINT2_DEFINED(eri, two_alpha0_bra)
     primdata.two_alpha0_bra[0] = 2.0 * alpha1;
 #endif
@@ -1043,7 +1043,7 @@ __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata, const
 
   if (oper_is_nuclear) {
 
-    const auto& params = (oper_ == Operator::nuclear || oper_ == Operator::σpVσp) ?
+    const auto& params = (oper_ == Operator::nuclear || oper_ == Operator::opVop) ?
         any_cast<const operator_traits<Operator::nuclear>::oper_params_type&>(params_) :
         std::get<1>(any_cast<const operator_traits<Operator::erfc_nuclear>::oper_params_type&>(params_));
 
@@ -1078,7 +1078,7 @@ __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata, const
     const scalar_type U = gammap * PC2;
     const auto mmax = s1.contr[0].l + s2.contr[0].l + deriv_order_ + intrinsic_deriv_order();
     auto* fm_ptr = &(primdata.LIBINT_T_S_ELECPOT_S(0)[0]);
-    if (oper_ == Operator::nuclear || oper_ == Operator::σpVσp) {
+    if (oper_ == Operator::nuclear || oper_ == Operator::opVop) {
       const auto& fm_engine_ptr =
           any_cast<const detail::core_eval_pack_type<Operator::nuclear>&>(core_eval_pack_)
           .first();

diff --git a/src/bin/libint/build_libint.cc b/src/bin/libint/build_libint.cc
@@ -395,7 +395,7 @@ build_onebody_1b_1k(std::ostream& os, std::string label, const SafePtr<Compilati
           do {
             BFType a(la);
             BFType b(lb);
-            
+
             for(unsigned int c=0; c!=2; ++c) {
               const unsigned int ndir = std::is_same<BFType,CGShell>::value ? 3 : 1;
               for(unsigned int xyz=0; xyz<ndir; ++xyz) {
@@ -411,7 +411,7 @@ build_onebody_1b_1k(std::ostream& os, std::string label, const SafePtr<Compilati
               SafePtr<Onebody_sh_1_1> target = Onebody_sh_1_1::Instance(a,b,nullaux,oper);
               targets.push_back(target);
             } // loop over operator components
-            
+
             last_deriv = diter.last();
             if (!last_deriv) diter.next();
           } while (!last_deriv); // loop over derivatives
@@ -518,7 +518,7 @@ void try_main (int argc, char* argv[])
                                      2emultipole,           \
                                      3emultipole,           \
                                      sphemultipole,         \
-                                     σpVσp                  \
+                                     opVop                  \
                                     )
 #define BOOST_PP_ONEBODY_TASK_OPER_TUPLE (OverlapOper,                    \
                                           KineticOper,                    \