Fixes the BasisSet class's ctor (and warnings)

include/gauxc/basisset.hpp

@@ -23,17 +23,26 @@ namespace GauXC {
  */
 template <typename F>
 struct BasisSet : public std::vector<Shell<F>> {
-
+private:
+  /// Tests if the base class can be constructed from @p Args
+  template <typename... Args>
+  static constexpr auto can_construct_base_v = 
+    std::is_constructible_v<std::vector<Shell<F>>, Args...>;
+
+public:
   /**
    *  @brief Construct a BasisSet object
-   *
+   * 
    *  Delegates to std::vector<Shell<F>>::vector
    *
-   *  @tparam Args Parameter pack for arguements that are passed to
+   *  @tparam Args Parameter pack for arguments that are passed to
    *  base constructor
+   *  @tparam <anonymous> Used to disable this method via SFINAE if the base
+   *  class can not be constructed from @p Args
    */
-  template <typename... Args>
-  BasisSet( Args&&... args ) :
+  template <typename... Args,
+            typename = std::enable_if_t<can_construct_base_v<Args...>>>
+  explicit BasisSet( Args&&... args ) :
     std::vector<Shell<F>>( std::forward<Args>(args)... )  { }
 
   /// Copy a BasisSet object

include/gauxc/shell.hpp

@@ -131,8 +131,8 @@ class alignas(256) Shell {
 
   Shell( PrimSize nprim, AngularMomentum l, SphericalType pure,
     prim_array alpha, prim_array coeff, cart_array O, bool _normalize = true ) :
-    nprim_( nprim.get() ), l_( l.get() ), pure_( pure.get() ),
-    alpha_( alpha ), coeff_( coeff ), O_( O ) {
+    alpha_( alpha ), coeff_( coeff ), O_( O ),
+    nprim_( nprim.get() ), l_( l.get() ), pure_( pure.get() ) {
 
     if( _normalize ) normalize();
     compute_shell_cutoff();

include/gauxc/util/real_solid_harmonics.hpp

@@ -108,13 +108,11 @@ inline constexpr double real_solid_harmonic_coeff( int l, int m, int lx, int ly,
 
 class SphericalHarmonicTransform {
 
-  int max_l_;
   std::vector< std::vector<double> > table_;
 
 public:
 
-  inline SphericalHarmonicTransform( int max_l ) :
-    max_l_(max_l) {
+  inline SphericalHarmonicTransform( int max_l ) {
 
     table_.resize(max_l+1);
     for( auto l = 0; l <= max_l; ++ l ) {

src/external/hdf5_read.cxx

@@ -83,7 +83,7 @@ void read_hdf5_record( std::vector<Atom>& mol, std::string fname, std::string ds
 }
 
 
-void read_hdf5_record( int32_t M, int32_t N, double* A, int32_t LDA, 
+void read_hdf5_record( int32_t /*M*/, int32_t /*N*/, double* /*A*/, int32_t /*LDA*/, 
   std::string fname, std::string dset ) {
 
 

src/load_balancer/rebalance.cxx

@@ -58,7 +58,7 @@ auto rebalance(TaskIterator begin, TaskIterator end, const CostFunctor& cost, MP
   std::vector<task_message> task_outgoing;
   auto it = local_prefix_sum.begin();
   for( int i = 0; i < world_size; ++i) {
-    auto n_it = std::lower_bound(it, local_prefix_sum.end(), i,
+    auto n_it = std::lower_bound(it, local_prefix_sum.end(), (size_t)i,
       [=](auto a, auto b) { return a / task_avg < b+1; });
     size_t st_idx = std::distance(local_prefix_sum.begin(), it  );
     size_t en_idx = std::distance(local_prefix_sum.begin(), n_it);
@@ -255,8 +255,8 @@ auto rebalance(TaskIterator begin, TaskIterator end, const CostFunctor& cost, MP
     auto lps_begin = local_prefix_sum.begin();
     auto lps_end   = local_prefix_sum.end();
     auto local_begin =
-      world_rank ? std::lower_bound(lps_begin,lps_end,world_rank-1,func) : lps_begin;
-    auto local_end = std::lower_bound(local_begin, lps_end, world_rank,func);
+      world_rank ? std::lower_bound(lps_begin,lps_end,(size_t)(world_rank-1),func) : lps_begin;
+    auto local_end = std::lower_bound(local_begin, lps_end, (size_t)world_rank,func);
     size_t st_idx = std::distance(lps_begin, local_begin);
     size_t en_idx = std::distance(lps_begin, local_end  );
 
@@ -371,7 +371,6 @@ void LoadBalancerImpl::rebalance_weights() {
 void LoadBalancerImpl::rebalance_exc_vxc() {
 #ifdef GAUXC_HAS_MPI
   auto& tasks = get_tasks();
-  const size_t natoms = molecule().natoms();
   auto cost = [=](const auto& task){ return task.cost_exc_vxc(1); };
   auto new_tasks = rebalance( tasks.begin(), tasks.end(), cost, runtime_.comm());
   tasks = std::move(new_tasks);

src/xc_integrator/local_work_driver/host/obara_saika/src/config_obara_saika.hpp

@@ -252,11 +252,6 @@ namespace XCPU {
 
 // Scalar SIMD Emulation
 #else
-#ifdef __GNUC__
-  #warning "Warning: ISA Not Specified: Using Scalar Code"
-#else
-  #pragma message "Warning: ISA Not Specified: Using Scalar Code"
-#endif
   #define SIMD_TYPE double
 
   #define SIMD_LENGTH 1

src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4.cxx

@@ -17,7 +17,7 @@ namespace XCPU {
 void integral_4(size_t npts,
                double *_points,
                point rA,
-               point rB,
+               point /*rB*/,
                int nprim_pairs,
                prim_pair *prim_pairs,
                double *Xi,

src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_0.cxx

@@ -16,7 +16,7 @@
 namespace XCPU {
 void integral_4_0(size_t npts,
                   double *_points,
-                  point rA,
+                  point /*rA*/,
                   point /*rB*/,
                   int nprim_pairs,
                   prim_pair *prim_pairs,

src/xc_integrator/local_work_driver/host/reference_local_host_work_driver.cxx

@@ -1166,7 +1166,6 @@ void ReferenceLocalHostWorkDriver::eval_zmat_gga_vxc_gks( size_t npts, size_t nb
       cou_offsets_map[shell_list[i]] = cou_cart_sizes[i];
     }
 
-    size_t ndo = 0;
     {
 #if 0
     //size_t ioff_cart = 0;
@@ -1186,7 +1185,6 @@ void ReferenceLocalHostWorkDriver::eval_zmat_gga_vxc_gks( size_t npts, size_t nb
         const size_t joff_cart = cou_cart_sizes[j] * npts;
         XCPU::point ket_origin{ket.O()[0],ket.O()[1],ket.O()[2]};
         if(!need_sp(ish,jsh)) continue;
-        ++ndo;
 
         auto sh_pair = shpairs.at(ish,jsh);
         auto prim_pair_data = sh_pair.prim_pairs();
@@ -1225,7 +1223,6 @@ void ReferenceLocalHostWorkDriver::eval_zmat_gga_vxc_gks( size_t npts, size_t nb
       auto prim_pair_data = sh_pair.prim_pairs();
       auto nprim_pair     = sh_pair.nprim_pairs();
 
-      ndo++;  
       XCPU::compute_integral_shell_pair( ish == jsh,
       				   npts, _points_transposed.data(),
       				   bra.l(), ket.l(), bra_origin, ket_origin,
@@ -1236,7 +1233,6 @@ void ReferenceLocalHostWorkDriver::eval_zmat_gga_vxc_gks( size_t npts, size_t nb
     }
 #endif
     }
-    //std::cout << "NDO " << ndo << " " << ndo / double(nshells*(nshells+1)/2) << std::endl;
 
     for( auto i = 0ul; i < nbe_cart; ++i )
     for( auto j = 0ul; j < npts;     ++j ) {

src/xc_integrator/replicated/host/replicated_xc_host_integrator.cxx

@@ -56,7 +56,7 @@ typename ReplicatedXCHostIntegratorFactory<ValueType>::ptr_return_t
 
 }
 
-template class ReplicatedXCHostIntegratorFactory<double>;
+template struct ReplicatedXCHostIntegratorFactory<double>;
 
 
 } // namespace GauXC::detail

src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc.hpp

@@ -34,7 +34,7 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
              const value_type* Pz, int64_t ldpz,
              const value_type* Py, int64_t ldpy,
              const value_type* Px, int64_t ldpx,
-             value_type* EXC, const IntegratorSettingsXC& ks_settings) {
+             value_type* EXC, const IntegratorSettingsXC& /*ks_settings*/) {
 
 
   const auto& basis = this->load_balancer_->basis();

src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_vxc.hpp

@@ -38,7 +38,7 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
                  value_type* VXCz, int64_t ldvxcz,
                  value_type* VXCy, int64_t ldvxcy,
                  value_type* VXCx, int64_t ldvxcx,
-                 value_type* EXC, const IntegratorSettingsXC& ks_settings) {
+                 value_type* EXC, const IntegratorSettingsXC& /*ks_settings*/) {
 
 
   const auto& basis = this->load_balancer_->basis();

tests/basisset_test.cxx

@@ -194,6 +194,23 @@ TEST_CASE("BasisSet", "[basisset]") {
   Molecule mol = make_water();
   BasisSet<double> basis = make_631Gd(mol, SphericalType(test_spherical));
 
+  SECTION("Copy Ctor"){
+
+    BasisSet<double> basis_copy(basis);
+    CHECK( basis_copy.nshells() == 10 );
+    CHECK( basis_copy.nbf() == (test_spherical ? 18 : 19) );
+
+  }
+
+  SECTION("Move Ctor"){
+
+    BasisSet<double> basis_copy(basis);
+    BasisSet<double> basis_move(std::move(basis_copy));
+    CHECK( basis_move.nshells() == 10 );
+    CHECK( basis_move.nbf() == (test_spherical ? 18 : 19) );
+
+  }
+
   CHECK( basis.nshells() == 10 );
   CHECK( basis.nbf()     == (test_spherical ? 18 : 19) );
   BasisSetMap basis_map( basis, mol );