Update to work with shared pointers

awvwgk · awvwgk · commit dd396c241174 · 2026-01-26T10:47:22.000+01:00
diff --git a/include/gauxc/util/c_load_balancer.hpp b/include/gauxc/util/c_load_balancer.hpp
@@ -18,6 +18,9 @@ namespace GauXC::detail {
 static inline LoadBalancer* get_load_balancer_ptr(C::GauXCLoadBalancer lb) noexcept {
   return static_cast<LoadBalancer*>(lb.ptr);
 }
+static inline std::shared_ptr<LoadBalancer>* get_load_balancer_shared(C::GauXCLoadBalancer lb) noexcept {
+  return static_cast<std::shared_ptr<LoadBalancer>*>(lb.ptr);
+}
 static inline LoadBalancerFactory* get_load_balancer_factory_ptr(C::GauXCLoadBalancerFactory lbf) noexcept {
   return static_cast<LoadBalancerFactory*>(lbf.ptr);
 }
diff --git a/include/gauxc/util/c_molecular_weights.hpp b/include/gauxc/util/c_molecular_weights.hpp
@@ -18,6 +18,9 @@ namespace GauXC::detail {
 static inline MolecularWeights* get_molecular_weights_ptr(C::GauXCMolecularWeights mw) noexcept {
   return static_cast<MolecularWeights*>(mw.ptr);
 }
+static inline std::shared_ptr<MolecularWeights>* get_molecular_weights_shared(C::GauXCMolecularWeights mw) noexcept {
+  return static_cast<std::shared_ptr<MolecularWeights>*>(mw.ptr);
+}
 static inline MolecularWeightsFactory* get_molecular_weights_factory_ptr(C::GauXCMolecularWeightsFactory mwf) noexcept {
   return static_cast<MolecularWeightsFactory*>(mwf.ptr);
 }
diff --git a/include/gauxc/util/c_xc_integrator.hpp b/include/gauxc/util/c_xc_integrator.hpp
@@ -15,15 +15,51 @@
 #include <gauxc/xc_integrator.hpp>
 #include <gauxc/xc_integrator/integrator_factory.hpp>
 #include <gauxc/util/c_matrix.hpp>
+#include <gauxc/util/c_load_balancer.hpp>
+#include <gauxc/util/c_functional.hpp>
 
 namespace GauXC::detail {
 
 static inline XCIntegrator<CMatrix>* get_xc_integrator_ptr(C::GauXCIntegrator integrator) noexcept {
   return static_cast<XCIntegrator<CMatrix>*>(integrator.ptr);
 }
-
+static inline std::shared_ptr<XCIntegrator<CMatrix>>* get_xc_integrator_shared(C::GauXCIntegrator integrator) noexcept {
+  return static_cast<std::shared_ptr<XCIntegrator<CMatrix>>*>(integrator.ptr);
+}
 static inline XCIntegratorFactory<CMatrix>* get_xc_integrator_factory_ptr(C::GauXCIntegratorFactory factory) noexcept {
   return static_cast<XCIntegratorFactory<CMatrix>*>(factory.ptr);
 }
+static inline XCIntegrator<CMatrix> get_integrator_instance(
+  C::GauXCIntegratorFactory factory,
+  C::GauXCFunctional functional,
+  C::GauXCLoadBalancer lb
+) {
+  if (lb.owned)
+    return get_xc_integrator_factory_ptr(factory)->get_instance(
+      *get_functional_ptr(functional),
+      *get_load_balancer_ptr(lb)
+    );
+  else
+    return get_xc_integrator_factory_ptr(factory)->get_instance(
+      *get_functional_ptr(functional),
+      **get_load_balancer_shared(lb)
+    );
+}
+static inline std::shared_ptr<XCIntegrator<CMatrix>> get_shared_integrator_instance(
+  C::GauXCIntegratorFactory factory,
+  C::GauXCFunctional functional,
+  C::GauXCLoadBalancer lb
+) {
+  if (lb.owned)
+    return get_xc_integrator_factory_ptr(factory)->get_shared_instance(
+      *get_functional_ptr(functional),
+      *get_load_balancer_ptr(lb)
+    );
+  else
+    return get_xc_integrator_factory_ptr(factory)->get_shared_instance(
+      *get_functional_ptr(functional),
+      **get_load_balancer_shared(lb)
+    );
+}
 
 } // namespace GauXC::detail
diff --git a/src/c_load_balancer.cxx b/src/c_load_balancer.cxx
@@ -25,8 +25,12 @@ void gauxc_load_balancer_delete(
   GauXCLoadBalancer lb
 ) {
   status->code = 0;
-  if(lb.ptr != nullptr && lb.owned)
-    delete detail::get_load_balancer_ptr(lb);
+  if(lb.ptr != nullptr) {
+    if (lb.owned)
+      delete detail::get_load_balancer_ptr(lb);
+    else
+      delete detail::get_load_balancer_shared(lb);
+  }
   lb.ptr = nullptr;
 }
 GauXCLoadBalancerFactory gauxc_load_balancer_factory_new(
diff --git a/src/c_molecular_weights.cxx b/src/c_molecular_weights.cxx
@@ -47,16 +47,43 @@ GauXCMolecularWeights gauxc_molecular_weights_factory_get_instance(
   return mw;
 }
 
+GauXCMolecularWeights gauxc_molecular_weights_factory_get_shared_instance(
+  GauXCStatus* status,
+  GauXCMolecularWeightsFactory mwf
+) {
+  status->code = 0;
+  auto mw_instance_ptr = detail::get_molecular_weights_factory_ptr(mwf)->get_shared_instance();
+  GauXCMolecularWeights mw;
+  mw.ptr = new std::shared_ptr<MolecularWeights>( std::move(mw_instance_ptr) );
+  mw.owned = false;
+  return mw;
+}
 
 void gauxc_molecular_weights_modify_weights(
   GauXCStatus* status,
   GauXCMolecularWeights mw,
   GauXCLoadBalancer lb
 ) {
   status->code = 0;
-  detail::get_molecular_weights_ptr(mw)->modify_weights( 
-    *detail::get_load_balancer_ptr(lb) 
-  );
+  if (mw.owned) {
+    if (lb.owned)
+      detail::get_molecular_weights_ptr(mw)->modify_weights(
+        *detail::get_load_balancer_ptr(lb)
+      );
+    else
+      detail::get_molecular_weights_ptr(mw)->modify_weights(
+        **detail::get_load_balancer_shared(lb)
+      );
+  } else {
+    if (lb.owned)
+      detail::get_molecular_weights_shared(mw)->get()->modify_weights(
+        *detail::get_load_balancer_ptr(lb)
+      );
+    else
+      detail::get_molecular_weights_shared(mw)->get()->modify_weights(
+        **detail::get_load_balancer_shared(lb)
+      );
+  }
 }
 
 
@@ -65,8 +92,12 @@ void gauxc_molecular_weights_delete(
   GauXCMolecularWeights mw
 ) {
   status->code = 0;
-  if(mw.ptr != nullptr && mw.owned)
-    delete detail::get_molecular_weights_ptr(mw);
+  if(mw.ptr != nullptr) {
+    if (mw.owned)
+      delete detail::get_molecular_weights_ptr(mw);
+    else
+      delete detail::get_molecular_weights_shared(mw);
+  }
   mw.ptr = nullptr;
 }
 
diff --git a/src/c_xc_integrator.cxx b/src/c_xc_integrator.cxx
@@ -28,7 +28,7 @@ void gauxc_integrator_delete(
     if(integrator.owned)
       delete detail::get_xc_integrator_ptr(integrator);
     else
-      delete static_cast<std::shared_ptr< XCIntegrator<detail::CMatrix> >*>(integrator.ptr);
+      delete detail::get_xc_integrator_shared(integrator);
   }
   integrator.ptr = nullptr;
 }
@@ -71,10 +71,7 @@ GauXCIntegrator gauxc_integrator_factory_get_instance(
   GauXCLoadBalancer lb
 ) {
   status->code = 0;
-  auto integrator_instance = detail::get_xc_integrator_factory_ptr(factory)->get_instance(
-    *detail::get_functional_ptr(functional),
-    *detail::get_load_balancer_ptr(lb)
-  );
+  auto integrator_instance = detail::get_integrator_instance(factory, functional, lb);
   GauXCIntegrator integrator;
   integrator.ptr = new XCIntegrator<detail::CMatrix>( std::move(integrator_instance) );
   integrator.owned = true;
@@ -88,12 +85,9 @@ GauXCIntegrator gauxc_integrator_factory_get_shared_instance(
   GauXCLoadBalancer lb
 ) {
   status->code = 0;
-  auto integrator_instance_ptr = detail::get_xc_integrator_factory_ptr(factory)->get_shared_instance(
-    *detail::get_functional_ptr(functional),
-    *detail::get_load_balancer_ptr(lb)
-  );
+  auto integrator_instance = detail::get_shared_integrator_instance(factory, functional, lb);
   GauXCIntegrator integrator;
-  integrator.ptr = new std::shared_ptr< XCIntegrator<detail::CMatrix> >( std::move(integrator_instance_ptr) );
+  integrator.ptr = new std::shared_ptr< XCIntegrator<detail::CMatrix> >( std::move(integrator_instance) );
   integrator.owned = false;
   return integrator;
 }
@@ -105,9 +99,15 @@ void gauxc_integrator_integrate_den(
   double* den_out
 ) {
   status->code = 0;
-  auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
-  auto& dm = *detail::get_matrix_ptr(density_matrix);
-  *den_out = xc_integrator.integrate_den( dm );
+  if (integrator.owned) {
+    auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
+    auto& dm = *detail::get_matrix_ptr(density_matrix);
+    *den_out = xc_integrator.integrate_den( dm );
+  } else {
+    auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get();
+    auto& dm = *detail::get_matrix_ptr(density_matrix);
+    *den_out = xc_integrator.integrate_den( dm );
+  }
 }
 
 void gauxc_integrator_eval_exc_rks(
@@ -117,9 +117,15 @@ void gauxc_integrator_eval_exc_rks(
   double* exc_out
 ) {
   status->code = 0;
-  auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
-  auto& dm = *detail::get_matrix_ptr(density_matrix);
-  *exc_out = xc_integrator.eval_exc( dm );
+  if (integrator.owned) {
+    auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
+    auto& dm = *detail::get_matrix_ptr(density_matrix);
+    *exc_out = xc_integrator.eval_exc( dm );
+  } else {
+    auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get();
+    auto& dm = *detail::get_matrix_ptr(density_matrix);
+    *exc_out = xc_integrator.eval_exc( dm );
+  }
 }
 
 void gauxc_integrator_eval_exc_uks(
@@ -130,10 +136,17 @@ void gauxc_integrator_eval_exc_uks(
   double* exc_out
 ) {
   status->code = 0;
-  auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
-  auto& dm_s = *detail::get_matrix_ptr(density_matrix_s);
-  auto& dm_z = *detail::get_matrix_ptr(density_matrix_z);
-  *exc_out = xc_integrator.eval_exc( dm_s, dm_z );
+  if (integrator.owned) {
+    auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
+    auto& dm_s = *detail::get_matrix_ptr(density_matrix_s);
+    auto& dm_z = *detail::get_matrix_ptr(density_matrix_z);
+    *exc_out = xc_integrator.eval_exc( dm_s, dm_z );
+  } else {
+    auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get();
+    auto& dm_s = *detail::get_matrix_ptr(density_matrix_s);
+    auto& dm_z = *detail::get_matrix_ptr(density_matrix_z);
+    *exc_out = xc_integrator.eval_exc( dm_s, dm_z );
+  }
 }
 
 void gauxc_integrator_eval_exc_gks(
@@ -146,12 +159,21 @@ void gauxc_integrator_eval_exc_gks(
   double* exc_out
 ) {
   status->code = 0;
-  auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
-  auto& dm_s  = *detail::get_matrix_ptr(density_matrix_s);
-  auto& dm_z  = *detail::get_matrix_ptr(density_matrix_z);
-  auto& dm_tx = *detail::get_matrix_ptr(density_matrix_tx);
-  auto& dm_ty = *detail::get_matrix_ptr(density_matrix_ty);
-  *exc_out = xc_integrator.eval_exc( dm_s, dm_z, dm_tx, dm_ty );
+  if (integrator.owned) {
+    auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
+    auto& dm_s  = *detail::get_matrix_ptr(density_matrix_s);
+    auto& dm_z  = *detail::get_matrix_ptr(density_matrix_z);
+    auto& dm_tx = *detail::get_matrix_ptr(density_matrix_tx);
+    auto& dm_ty = *detail::get_matrix_ptr(density_matrix_ty);
+    *exc_out = xc_integrator.eval_exc( dm_s, dm_z, dm_tx, dm_ty );
+  } else {
+    auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get();
+    auto& dm_s  = *detail::get_matrix_ptr(density_matrix_s);
+    auto& dm_z  = *detail::get_matrix_ptr(density_matrix_z);
+    auto& dm_tx = *detail::get_matrix_ptr(density_matrix_tx);
+    auto& dm_ty = *detail::get_matrix_ptr(density_matrix_ty);
+    *exc_out = xc_integrator.eval_exc( dm_s, dm_z, dm_tx, dm_ty );
+  }
 }
 
 void gauxc_integrator_eval_exc_vxc_rks(
@@ -162,10 +184,17 @@ void gauxc_integrator_eval_exc_vxc_rks(
   GauXCMatrix vxc_matrix
 ) {
   status->code = 0;
-  auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
-  auto& dm = *detail::get_matrix_ptr(density_matrix);
-  auto& vxc = *detail::get_matrix_ptr(vxc_matrix);
-  std::tie(*exc_out, vxc) = xc_integrator.eval_exc_vxc( dm );
+  if (integrator.owned) {
+    auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
+    auto& dm = *detail::get_matrix_ptr(density_matrix);
+    auto& vxc = *detail::get_matrix_ptr(vxc_matrix);
+    std::tie(*exc_out, vxc) = xc_integrator.eval_exc_vxc( dm );
+  } else {
+    auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get();
+    auto& dm = *detail::get_matrix_ptr(density_matrix);
+    auto& vxc = *detail::get_matrix_ptr(vxc_matrix);
+    std::tie(*exc_out, vxc) = xc_integrator.eval_exc_vxc( dm );
+  }
 }
 
 void gauxc_integrator_eval_exc_vxc_uks(
@@ -178,12 +207,21 @@ void gauxc_integrator_eval_exc_vxc_uks(
   GauXCMatrix vxc_matrix_z
 ) {
   status->code = 0;
-  auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
-  auto& dm_s = *detail::get_matrix_ptr(density_matrix_s);
-  auto& dm_z = *detail::get_matrix_ptr(density_matrix_z);
-  auto& vxc_s = *detail::get_matrix_ptr(vxc_matrix_s);
-  auto& vxc_z = *detail::get_matrix_ptr(vxc_matrix_z);
-  std::tie(*exc_out, vxc_s, vxc_z) = xc_integrator.eval_exc_vxc( dm_s, dm_z );
+  if (integrator.owned) {
+    auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
+    auto& dm_s = *detail::get_matrix_ptr(density_matrix_s);
+    auto& dm_z = *detail::get_matrix_ptr(density_matrix_z);
+    auto& vxc_s = *detail::get_matrix_ptr(vxc_matrix_s);
+    auto& vxc_z = *detail::get_matrix_ptr(vxc_matrix_z);
+    std::tie(*exc_out, vxc_s, vxc_z) = xc_integrator.eval_exc_vxc( dm_s, dm_z );
+  } else {
+    auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get();
+    auto& dm_s = *detail::get_matrix_ptr(density_matrix_s);
+    auto& dm_z = *detail::get_matrix_ptr(density_matrix_z);
+    auto& vxc_s = *detail::get_matrix_ptr(vxc_matrix_s);
+    auto& vxc_z = *detail::get_matrix_ptr(vxc_matrix_z);
+    std::tie(*exc_out, vxc_s, vxc_z) = xc_integrator.eval_exc_vxc( dm_s, dm_z );
+  }
 }
 
 void gauxc_integrator_eval_exc_vxc_gks(
@@ -200,16 +238,29 @@ void gauxc_integrator_eval_exc_vxc_gks(
   GauXCMatrix vxc_matrix_y
 ) {
   status->code = 0;
-  auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
-  auto& dm_s  = *detail::get_matrix_ptr(density_matrix_s);
-  auto& dm_z  = *detail::get_matrix_ptr(density_matrix_z);
-  auto& dm_x  = *detail::get_matrix_ptr(density_matrix_x);
-  auto& dm_y  = *detail::get_matrix_ptr(density_matrix_y);
-  auto& vxc_s = *detail::get_matrix_ptr(vxc_matrix_s);
-  auto& vxc_z = *detail::get_matrix_ptr(vxc_matrix_z);
-  auto& vxc_x = *detail::get_matrix_ptr(vxc_matrix_x);
-  auto& vxc_y = *detail::get_matrix_ptr(vxc_matrix_y);
-  std::tie(*exc_out, vxc_s, vxc_z, vxc_x, vxc_y) = xc_integrator.eval_exc_vxc( dm_s, dm_z, dm_x, dm_y );
+  if (integrator.owned) {
+    auto& xc_integrator = *detail::get_xc_integrator_ptr(integrator);
+    auto& dm_s  = *detail::get_matrix_ptr(density_matrix_s);
+    auto& dm_z  = *detail::get_matrix_ptr(density_matrix_z);
+    auto& dm_x  = *detail::get_matrix_ptr(density_matrix_x);
+    auto& dm_y  = *detail::get_matrix_ptr(density_matrix_y);
+    auto& vxc_s = *detail::get_matrix_ptr(vxc_matrix_s);
+    auto& vxc_z = *detail::get_matrix_ptr(vxc_matrix_z);
+    auto& vxc_x = *detail::get_matrix_ptr(vxc_matrix_x);
+    auto& vxc_y = *detail::get_matrix_ptr(vxc_matrix_y);
+    std::tie(*exc_out, vxc_s, vxc_z, vxc_x, vxc_y) = xc_integrator.eval_exc_vxc( dm_s, dm_z, dm_x, dm_y );
+  } else {
+    auto& xc_integrator = *detail::get_xc_integrator_shared(integrator)->get();
+    auto& dm_s  = *detail::get_matrix_ptr(density_matrix_s);
+    auto& dm_z  = *detail::get_matrix_ptr(density_matrix_z);
+    auto& dm_x  = *detail::get_matrix_ptr(density_matrix_x);
+    auto& dm_y  = *detail::get_matrix_ptr(density_matrix_y);
+    auto& vxc_s = *detail::get_matrix_ptr(vxc_matrix_s);
+    auto& vxc_z = *detail::get_matrix_ptr(vxc_matrix_z);
+    auto& vxc_x = *detail::get_matrix_ptr(vxc_matrix_x);
+    auto& vxc_y = *detail::get_matrix_ptr(vxc_matrix_y);
+    std::tie(*exc_out, vxc_s, vxc_z, vxc_x, vxc_y) = xc_integrator.eval_exc_vxc( dm_s, dm_z, dm_x, dm_y );
+  }
 }
 
 } // extern "C"

Original file line number	Diff line number	Diff line change
`@@ -18,6 +18,9 @@ namespace GauXC::detail {`
`18`	`18`	`static inline LoadBalancer* get_load_balancer_ptr(C::GauXCLoadBalancer lb) noexcept {`
`19`	`19`	`return static_cast<LoadBalancer*>(lb.ptr);`
`20`	`20`	`}`
	`21`	`+static inline std::shared_ptr<LoadBalancer>* get_load_balancer_shared(C::GauXCLoadBalancer lb) noexcept {`
	`22`	`+ return static_cast<std::shared_ptr<LoadBalancer>*>(lb.ptr);`
	`23`	`+}`
`21`	`24`	`static inline LoadBalancerFactory* get_load_balancer_factory_ptr(C::GauXCLoadBalancerFactory lbf) noexcept {`
`22`	`25`	`return static_cast<LoadBalancerFactory*>(lbf.ptr);`
`23`	`26`	`}`