Added placeholder GPU functions for GKS

wavefunction91 · Nov 18, 2023 · 563f844 · 563f844
1 parent e1ab601
commit 563f844
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Showing 9 changed files with 201 additions and 10 deletions.
diff --git a/src/xc_integrator/local_work_driver/device/local_device_work_driver.cxx b/src/xc_integrator/local_work_driver/device/local_device_work_driver.cxx
@@ -44,12 +44,18 @@ FWD_TO_PIMPL(eval_uvvar_gga_rks)            // U/VVar GGA (density + grad, gamma
 FWD_TO_PIMPL(eval_uvvar_lda_uks)            // U/VVar LDA (density)
 FWD_TO_PIMPL(eval_uvvar_gga_uks)            // U/VVar GGA (density + grad, gamma)
 
+FWD_TO_PIMPL(eval_uvvar_lda_gks)            // U/VVar LDA (density)
+FWD_TO_PIMPL(eval_uvvar_gga_gks)            // U/VVar GGA (density + grad, gamma)
+
 FWD_TO_PIMPL(eval_zmat_lda_vxc_rks)         // Eval Z Matrix LDA VXC
 FWD_TO_PIMPL(eval_zmat_gga_vxc_rks)         // Eval Z Matrix GGA VXC
 
 FWD_TO_PIMPL(eval_zmat_lda_vxc_uks)         // Eval Z Matrix LDA VXC
 FWD_TO_PIMPL(eval_zmat_gga_vxc_uks)         // Eval Z Matrix GGA VXC
 
+FWD_TO_PIMPL(eval_zmat_lda_vxc_gks)         // Eval Z Matrix LDA VXC
+FWD_TO_PIMPL(eval_zmat_gga_vxc_gks)         // Eval Z Matrix GGA VXC
+
 FWD_TO_PIMPL(eval_exx_fmat)             // Eval EXX F Matrix
 //FWD_TO_PIMPL(eval_exx_gmat)             // Eval EXX G Matrix
 

diff --git a/src/xc_integrator/local_work_driver/device/local_device_work_driver.hpp b/src/xc_integrator/local_work_driver/device/local_device_work_driver.hpp
@@ -69,6 +69,9 @@ class LocalDeviceWorkDriver : public LocalWorkDriver {
   void eval_uvvar_lda_uks( XCDeviceData* );
   void eval_uvvar_gga_uks( XCDeviceData* );
 
+  void eval_uvvar_lda_gks( XCDeviceData* );
+  void eval_uvvar_gga_gks( XCDeviceData* );
+
   void eval_kern_exc_vxc_lda( const functional_type&, XCDeviceData* );
   void eval_kern_exc_vxc_gga( const functional_type&, XCDeviceData* );
 
@@ -78,6 +81,9 @@ class LocalDeviceWorkDriver : public LocalWorkDriver {
   void eval_zmat_lda_vxc_uks( XCDeviceData* );
   void eval_zmat_gga_vxc_uks( XCDeviceData* );
 
+  void eval_zmat_lda_vxc_gks( XCDeviceData* );
+  void eval_zmat_gga_vxc_gks( XCDeviceData* );
+
   void eval_exx_fmat( XCDeviceData* );
   void eval_exx_gmat( XCDeviceData*, const BasisSetMap& );
 

diff --git a/src/xc_integrator/local_work_driver/device/local_device_work_driver_pimpl.hpp b/src/xc_integrator/local_work_driver/device/local_device_work_driver_pimpl.hpp
@@ -41,12 +41,16 @@ struct LocalDeviceWorkDriverPIMPL {
   virtual void eval_uvvar_gga_rks( XCDeviceData* ) = 0;
   virtual void eval_uvvar_lda_uks( XCDeviceData* ) = 0;
   virtual void eval_uvvar_gga_uks( XCDeviceData* ) = 0;
+  virtual void eval_uvvar_lda_gks( XCDeviceData* ) = 0;  
+  virtual void eval_uvvar_gga_gks( XCDeviceData* ) = 0;
   virtual void eval_kern_exc_vxc_lda( const functional_type&, XCDeviceData* ) = 0;
   virtual void eval_kern_exc_vxc_gga( const functional_type&, XCDeviceData* ) = 0;
   virtual void eval_zmat_lda_vxc_rks( XCDeviceData* ) = 0;
   virtual void eval_zmat_gga_vxc_rks( XCDeviceData* ) = 0;
   virtual void eval_zmat_lda_vxc_uks( XCDeviceData* ) = 0;
   virtual void eval_zmat_gga_vxc_uks( XCDeviceData* ) = 0;
+  virtual void eval_zmat_lda_vxc_gks( XCDeviceData* ) = 0;
+  virtual void eval_zmat_gga_vxc_gks( XCDeviceData* ) = 0;
   virtual void inc_exc( XCDeviceData* ) = 0;
   virtual void inc_nel( XCDeviceData* ) = 0;
   virtual void inc_vxc( XCDeviceData* ) = 0;

diff --git a/src/xc_integrator/local_work_driver/device/scheme1_base.cxx b/src/xc_integrator/local_work_driver/device/scheme1_base.cxx
@@ -288,6 +288,18 @@ void AoSScheme1Base::eval_zmat_gga_vxc_uks( XCDeviceData* ){
 
 }
 
+void AoSScheme1Base::eval_zmat_lda_vxc_gks( XCDeviceData* ){
+
+  GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
+
+}
+
+void AoSScheme1Base::eval_zmat_gga_vxc_gks( XCDeviceData* ){
+
+  GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
+
+}
+
 void AoSScheme1Base::eval_collocation( XCDeviceData* _data ) {
 
   auto* data = dynamic_cast<Data*>(_data);
@@ -489,6 +501,18 @@ void AoSScheme1Base::eval_uvvar_gga_uks( XCDeviceData* ){
 }
 
 
+void AoSScheme1Base::eval_uvvar_lda_gks( XCDeviceData* ){
+
+    GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
+
+}
+
+void AoSScheme1Base::eval_uvvar_gga_gks( XCDeviceData* ){
+
+    GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
+
+}
+
 void AoSScheme1Base::eval_kern_exc_vxc_lda( const functional_type& func, 
   XCDeviceData* _data ) {
 

diff --git a/src/xc_integrator/local_work_driver/device/scheme1_base.hpp b/src/xc_integrator/local_work_driver/device/scheme1_base.hpp
@@ -27,6 +27,11 @@ struct AoSScheme1Base : public detail::LocalDeviceWorkDriverPIMPL {
   void eval_zmat_lda_vxc_uks( XCDeviceData* ) override final;
   void eval_zmat_gga_vxc_uks( XCDeviceData* ) override final;
 
+  void eval_uvvar_lda_gks( XCDeviceData* ) override final;
+  void eval_uvvar_gga_gks( XCDeviceData* ) override final;
+  void eval_zmat_lda_vxc_gks( XCDeviceData* ) override final;
+  void eval_zmat_gga_vxc_gks( XCDeviceData* ) override final;
+
   void eval_kern_exc_vxc_lda( const functional_type&, XCDeviceData* ) override final;
   void eval_kern_exc_vxc_gga( const functional_type&, XCDeviceData* ) override final;
   void inc_exc( XCDeviceData* ) override final;

diff --git a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.hpp b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.hpp
@@ -33,15 +33,29 @@ class IncoreReplicatedXCDeviceIntegrator :
 
   void eval_exc_vxc_( int64_t m, int64_t n, const value_type* P,
                       int64_t ldp, value_type* VXC, int64_t ldvxc,
-                      value_type* EXC ) override;
+                      value_type* EXC, const IntegratorSettingsEXC& settings) override;
 
   void eval_exc_vxc_( int64_t m, int64_t n, const value_type* Ps,
                       int64_t ldps,
                       const value_type* Pz,
                       int64_t ldpz,
                       value_type* VXCs, int64_t ldvxcs,
                       value_type* VXCz, int64_t ldvxcz,
-                      value_type* EXC ) override;
+                      value_type* EXC, const IntegratorSettingsEXC& settings ) override;
+
+  void eval_exc_vxc_( int64_t m, int64_t n, const value_type* Ps,
+                      int64_t ldps,
+                      const value_type* Pz,
+                      int64_t ldpz,
+                      const value_type* Py,
+                      int64_t ldpy,
+                      const value_type* Px,
+                      int64_t ldpx,
+                      value_type* VXCs, int64_t ldvxcs,
+                      value_type* VXCz, int64_t ldvxcz,
+                      value_type* VXCy, int64_t ldvxcy,
+                      value_type* VXCx, int64_t ldvxcx,
+                      value_type* EXC, const IntegratorSettingsEXC& settings ) override;
 
 
   void eval_exc_grad_( int64_t m, int64_t n, const value_type* P,
@@ -78,6 +92,24 @@ class IncoreReplicatedXCDeviceIntegrator :
                             host_task_iterator task_begin, host_task_iterator task_end,
                             XCDeviceData& device_data );
 
+  void exc_vxc_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
+                            const value_type* Pz, int64_t ldpz,
+                            const value_type* Py, int64_t ldpy,
+                            const value_type* Px, int64_t ldpx,
+                            host_task_iterator task_begin, host_task_iterator task_end,
+                            XCDeviceData& device_data );
+
+  void exc_vxc_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
+                            const value_type* Pz, int64_t ldpz,
+                            const value_type* Py, int64_t ldpy,
+                            const value_type* Px, int64_t ldpx,
+                            value_type* VXC, int64_t ldvxc,
+                            value_type* VXCz, int64_t ldvxcz,
+                            value_type* VXCy, int64_t ldvxcy,
+                            value_type* VXCx, int64_t ldvxcx, value_type* EXC, value_type *N_EL,
+                            host_task_iterator task_begin, host_task_iterator task_end,
+                            XCDeviceData& device_data );
+
   void eval_exc_grad_local_work_( const basis_type& basis, const value_type* P, int64_t ldp, 
                                   host_task_iterator task_begin, host_task_iterator task_end,
                                   XCDeviceData& device_data );

diff --git a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_vxc.hpp b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_vxc.hpp
@@ -19,7 +19,7 @@ template <typename ValueType>
 void IncoreReplicatedXCDeviceIntegrator<ValueType>::
   eval_exc_vxc_( int64_t m, int64_t n, const value_type* P,
                  int64_t ldp, value_type* VXC, int64_t ldvxc,
-                 value_type* EXC ) {
+                 value_type* EXC, const IntegratorSettingsEXC& settings ) {
 
 
   const auto& basis = this->load_balancer_->basis();
@@ -115,11 +115,31 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
                       int64_t ldpz,
                       value_type* VXCs, int64_t ldvxcs,
                       value_type* VXCz, int64_t ldvxcz,
-                      value_type* EXC ) {
-  GauXC::util::unused(m,n,Ps,ldps,Pz,ldpz,VXCs,ldvxcs,VXCz,ldvxcz,EXC);
+                      value_type* EXC, const IntegratorSettingsEXC& settings ) {
+  GauXC::util::unused(m,n,Ps,ldps,Pz,ldpz,VXCs,ldvxcs,VXCz,ldvxcz,EXC,settings);
   GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
 }
 
+template <typename ValueType>
+void IncoreReplicatedXCDeviceIntegrator<ValueType>::
+  eval_exc_vxc_( int64_t m, int64_t n, const value_type* Ps,
+                      int64_t ldps,
+                      const value_type* Pz,
+                      int64_t ldpz,
+                      const value_type* Py,
+                      int64_t ldpy,
+                      const value_type* Px,
+                      int64_t ldpx,
+                      value_type* VXCs, int64_t ldvxcs,
+                      value_type* VXCz, int64_t ldvxcz,
+                      value_type* VXCy, int64_t ldvxcy,
+                      value_type* VXCx, int64_t ldvxcx,
+                      value_type* EXC, const IntegratorSettingsEXC& settings ) {
+  GauXC::util::unused(m,n,Ps,ldps,Pz,ldpz,Py,ldpy,Px,ldpx,VXCs,ldvxcs,VXCz,ldvxcz,VXCy,ldvxcy,VXCx,ldvxcx,EXC,settings);
+  GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
+}
+
+
 template <typename ValueType>
 void IncoreReplicatedXCDeviceIntegrator<ValueType>::
   exc_vxc_local_work_( const basis_type& basis, const value_type* P, int64_t ldp, 
@@ -284,6 +304,36 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
   GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
 }
 
+template <typename ValueType>
+void IncoreReplicatedXCDeviceIntegrator<ValueType>::
+  exc_vxc_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
+                            const value_type* Pz, int64_t ldpz,
+                            const value_type* Py, int64_t ldpy,
+                            const value_type* Px, int64_t ldpx,
+                            host_task_iterator task_begin, host_task_iterator task_end,
+                            XCDeviceData& device_data ) {
+  GauXC::util::unused(basis,Ps,ldps,Pz,ldpz,Py,ldpy,Px,ldpx,task_begin,task_end,device_data);
+  GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
+}
+
+template <typename ValueType>
+void IncoreReplicatedXCDeviceIntegrator<ValueType>::
+  exc_vxc_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
+                            const value_type* Pz, int64_t ldpz,
+                            const value_type* Py, int64_t ldpy,
+                            const value_type* Px, int64_t ldpx,   
+                            value_type* VXCs, int64_t ldvxcs,
+                            value_type* VXCz, int64_t ldvxcz,
+                            value_type* VXCy, int64_t ldvxcy,
+                            value_type* VXCx, int64_t ldvxcx, value_type* EXC, value_type *N_EL,
+                            host_task_iterator task_begin, host_task_iterator task_end,
+                            XCDeviceData& device_data ) {
+
+  GauXC::util::unused(basis,Ps,ldps,Pz,ldpz,Py,ldpy,Px,ldpx,VXCs,ldvxcs,VXCz,ldvxcz,VXCy,ldvxcy,VXCx,ldvxcx,EXC,N_EL,task_begin,task_end,device_data);
+  GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
+}
+
+
 }
 }
 
diff --git a/src/xc_integrator/replicated/device/shellbatched_replicated_xc_device_integrator.hpp b/src/xc_integrator/replicated/device/shellbatched_replicated_xc_device_integrator.hpp
@@ -44,15 +44,29 @@ class ShellBatchedReplicatedXCDeviceIntegrator :
 
   void eval_exc_vxc_( int64_t m, int64_t n, const value_type* P,
                       int64_t ldp, value_type* VXC, int64_t ldvxc,
-                      value_type* EXC ) override;
+                      value_type* EXC, const IntegratorSettingsEXC& settings ) override;
 
   void eval_exc_vxc_( int64_t m, int64_t n, const value_type* Ps,
                       int64_t ldps,
                       const value_type* Pz,
                       int64_t ldpz,
                       value_type* VXCs, int64_t ldvxcs,
                       value_type* VXCz, int64_t ldvxcz,
-                      value_type* EXC ) override;
+                      value_type* EXC, const IntegratorSettingsEXC& settings ) override;
+
+  void eval_exc_vxc_( int64_t m, int64_t n, const value_type* Ps,
+                      int64_t ldps,
+                      const value_type* Pz,
+                      int64_t ldpz,
+                      const value_type* Py,
+                      int64_t ldpy,
+                      const value_type* Px,
+                      int64_t ldpx,
+                      value_type* VXCs, int64_t ldvxcs,
+                      value_type* VXCz, int64_t ldvxcz,
+                      value_type* VXCy, int64_t ldvxcy,
+                      value_type* VXCx, int64_t ldvxcx,
+                      value_type* EXC, const IntegratorSettingsEXC& settings ) override;
 
   void eval_exc_grad_( int64_t m, int64_t n, const value_type* P,
                        int64_t ldp, value_type* EXC_GRAD ) override;
@@ -74,6 +88,17 @@ class ShellBatchedReplicatedXCDeviceIntegrator :
                             host_task_iterator task_begin, host_task_iterator task_end,
                             XCDeviceData& device_data );
 
+  void exc_vxc_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
+                            const value_type* Pz, int64_t ldpz,
+                            const value_type* Py, int64_t ldpy,
+                            const value_type* Px, int64_t ldpx,
+                            value_type* VXC, int64_t ldvxc,
+                            value_type* VXCz, int64_t ldvxcz,
+                            value_type* VXCy, int64_t ldvxcy,
+                            value_type* VXCx, int64_t ldvxcx, value_type* EXC, value_type *N_EL,
+                            host_task_iterator task_begin, host_task_iterator task_end,
+                            XCDeviceData& device_data );
+
   void eval_exc_grad_local_work_( int64_t m, int64_t n, const value_type* P,
                                   int64_t ldp, value_type* EXC_GRAD, 
                                   host_task_iterator task_begin, host_task_iterator task_end,

diff --git a/src/xc_integrator/replicated/device/shellbatched_replicated_xc_device_integrator_exc_vxc.hpp b/src/xc_integrator/replicated/device/shellbatched_replicated_xc_device_integrator_exc_vxc.hpp
@@ -28,7 +28,7 @@ template <typename ValueType>
 void ShellBatchedReplicatedXCDeviceIntegrator<ValueType>::
   eval_exc_vxc_( int64_t m, int64_t n, const value_type* P,
                  int64_t ldp, value_type* VXC, int64_t ldvxc,
-                 value_type* EXC ) {
+                 value_type* EXC, const IntegratorSettingsEXC& settings ) {
 
 
   const auto& basis = this->load_balancer_->basis();
@@ -93,12 +93,33 @@ void ShellBatchedReplicatedXCDeviceIntegrator<ValueType>::
                       int64_t ldpz,
                       value_type* VXCs, int64_t ldvxcs,
                       value_type* VXCz, int64_t ldvxcz,
-                      value_type* EXC ) {
+                      value_type* EXC, const IntegratorSettingsEXC& settings ) {
 
-  GauXC::util::unused(m,n,Ps,ldps,Pz,ldpz,VXCs,ldvxcs,VXCz,ldvxcz,EXC);
+  GauXC::util::unused(m,n,Ps,ldps,Pz,ldpz,VXCs,ldvxcs,VXCz,ldvxcz,EXC,settings);
   GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
 }
 
+
+template <typename ValueType>
+void ShellBatchedReplicatedXCDeviceIntegrator<ValueType>::
+  eval_exc_vxc_( int64_t m, int64_t n, const value_type* Ps,
+                      int64_t ldps,
+                      const value_type* Pz,
+                      int64_t ldpz,
+                      const value_type* Py,
+                      int64_t ldpy,
+                      const value_type* Px,
+                      int64_t ldpx,
+                      value_type* VXCs, int64_t ldvxcs,
+                      value_type* VXCz, int64_t ldvxcz,
+                      value_type* VXCy, int64_t ldvxcy,
+                      value_type* VXCx, int64_t ldvxcx,
+                      value_type* EXC, const IntegratorSettingsEXC& settings ) {
+  GauXC::util::unused(m,n,Ps,ldps,Pz,ldpz,Py,ldpy,Px,ldpx,VXCs,ldvxcs,VXCz,ldvxcz,VXCy,ldvxcy,VXCx,ldvxcx,EXC,settings);
+  GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
+}
+
+
 template <typename ValueType>
 void ShellBatchedReplicatedXCDeviceIntegrator<ValueType>::
   exc_vxc_local_work_( const basis_type& basis, const value_type* P, int64_t ldp, 
@@ -206,6 +227,24 @@ void ShellBatchedReplicatedXCDeviceIntegrator<ValueType>::
   GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
 }
 
+template <typename ValueType>
+void ShellBatchedReplicatedXCDeviceIntegrator<ValueType>::
+  exc_vxc_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
+                            const value_type* Pz, int64_t ldpz,
+                            const value_type* Py, int64_t ldpy,
+                            const value_type* Px, int64_t ldpx,
+                            value_type* VXCs, int64_t ldvxcs,
+                            value_type* VXCz, int64_t ldvxcz,
+                            value_type* VXCy, int64_t ldvxcy,
+                            value_type* VXCx, int64_t ldvxcx, value_type* EXC, value_type *N_EL,
+                            host_task_iterator task_begin, host_task_iterator task_end,
+                            XCDeviceData& device_data ) {
+
+  GauXC::util::unused(basis,Ps,ldps,Pz,ldpz,Py,ldpy,Px,ldpx,VXCs,ldvxcs,VXCz,ldvxcz,VXCy,ldvxcy,VXCx,ldvxcx,EXC,N_EL,task_begin,task_end,device_data);
+  GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
+}
+
+
 template <typename ValueType>
 typename ShellBatchedReplicatedXCDeviceIntegrator<ValueType>::incore_device_task 
   ShellBatchedReplicatedXCDeviceIntegrator<ValueType>::