refactored uncontract() function from basis.h.in to shell.h

evaleev · Nov 17, 2023 · 26c0b4d · 26c0b4d
1 parent 6248c66
commit 26c0b4d
Show file tree

Hide file tree

Showing 2 changed files with 19 additions and 19 deletions.
diff --git a/include/libint2/basis.h.in b/include/libint2/basis.h.in
@@ -85,25 +85,6 @@ namespace libint2 {
     return l;
   }
 
-    /// Computes uncontracted shells from a vector of shells
-    /// @param[in] cluster a vector of shells
-    /// @return a vector of uncontracted shells
-    std::vector<Shell> uncontract(
-            const std::vector<Shell> &cluster) {
-        std::vector<Shell> primitive_cluster;
-        for (const auto &contracted_shell: cluster) {
-            for (auto p = 0; p < contracted_shell.nprim(); p++) {
-                const auto prim_shell = contracted_shell.extract_primitive(p, true);
-                // if dealing with generally contracted basis (e.g., cc-pvxz) represented
-                // as a segmented basis need to remove duplicates
-                if (std::find(primitive_cluster.begin(), primitive_cluster.end(),
-                              prim_shell) == primitive_cluster.end())
-                    primitive_cluster.emplace_back(std::move(prim_shell));
-            }
-        }
-        return primitive_cluster;
-    }
-
   /// BasisSet is a slightly decorated \c std::vector of \c libint2::Shell objects.
   class BasisSet : private std::vector<libint2::Shell> {
     public:

diff --git a/include/libint2/shell.h b/include/libint2/shell.h
@@ -376,6 +376,25 @@ namespace libint2 {
   // clang-format on
 
   namespace detail {
+      /// Computes uncontracted shells from a vector of shells
+      /// @param[in] cluster a vector of shells
+      /// @return a vector of uncontracted shells
+      std::vector <Shell> uncontract(
+              const std::vector <Shell> &cluster) {
+          std::vector <Shell> primitive_cluster;
+          for (const auto &contracted_shell: cluster) {
+              for (auto p = 0; p < contracted_shell.nprim(); p++) {
+                  const auto prim_shell = contracted_shell.extract_primitive(p, true);
+                  // if dealing with generally contracted basis (e.g., cc-pvxz) represented
+                  // as a segmented basis need to remove duplicates
+                  if (std::find(primitive_cluster.begin(), primitive_cluster.end(),
+                                prim_shell) == primitive_cluster.end())
+                      primitive_cluster.emplace_back(std::move(prim_shell));
+              }
+          }
+          return primitive_cluster;
+      }
+
     inline ScreeningMethod& default_screening_method_accessor() {
       static ScreeningMethod default_screening_method = ScreeningMethod::Original;
       return default_screening_method;