EXC Only Interface

include/gauxc/xc_integrator.hpp

@@ -54,13 +54,20 @@ class XCIntegrator {
   XCIntegrator( XCIntegrator&& ) noexcept;
 
   value_type    integrate_den( const MatrixType& );
+
+  value_type    eval_exc( const MatrixType&, const IntegratorSettingsXC& = IntegratorSettingsXC{} );
+  value_type    eval_exc( const MatrixType&, const MatrixType&, const IntegratorSettingsXC& = IntegratorSettingsXC{} );
+  value_type    eval_exc( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&,  const IntegratorSettingsXC& = IntegratorSettingsXC{} );
+
   exc_vxc_type_rks  eval_exc_vxc ( const MatrixType&, 
                                    const IntegratorSettingsXC& = IntegratorSettingsXC{} );
   exc_vxc_type_uks  eval_exc_vxc ( const MatrixType&, const MatrixType&,
                                    const IntegratorSettingsXC& = IntegratorSettingsXC{} );
   exc_vxc_type_gks  eval_exc_vxc ( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&,
                                    const IntegratorSettingsXC& = IntegratorSettingsXC{});
+
   exc_grad_type eval_exc_grad( const MatrixType& );
+
   exx_type      eval_exx     ( const MatrixType&, 
                                const IntegratorSettingsEXX& = IntegratorSettingsEXX{} );
 

include/gauxc/xc_integrator/impl.hpp

@@ -31,6 +31,27 @@ typename XCIntegrator<MatrixType>::value_type
   return pimpl_->integrate_den(P);
 };
 
+template <typename MatrixType>
+typename XCIntegrator<MatrixType>::value_type
+  XCIntegrator<MatrixType>::eval_exc( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) {
+  if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
+  return pimpl_->eval_exc(P, ks_settings);
+}
+
+template <typename MatrixType>
+typename XCIntegrator<MatrixType>::value_type
+  XCIntegrator<MatrixType>::eval_exc( const MatrixType& Ps, const MatrixType& Pz, const IntegratorSettingsXC& ks_settings ) {
+  if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
+  return pimpl_->eval_exc(Ps, Pz, ks_settings);
+}
+
+template <typename MatrixType>
+typename XCIntegrator<MatrixType>::value_type
+  XCIntegrator<MatrixType>::eval_exc( const MatrixType& Ps, const MatrixType& Pz, const MatrixType& Py, const MatrixType& Px, const IntegratorSettingsXC& ks_settings ) {
+  if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
+  return pimpl_->eval_exc(Ps, Pz, Py, Px, ks_settings);
+}
+
 template <typename MatrixType>
 typename XCIntegrator<MatrixType>::exc_vxc_type_rks
   XCIntegrator<MatrixType>::eval_exc_vxc( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) {

include/gauxc/xc_integrator/replicated/impl.hpp

@@ -61,6 +61,44 @@ typename ReplicatedXCIntegrator<MatrixType>::value_type
   return N_EL;
 }
 
+template <typename MatrixType>
+typename ReplicatedXCIntegrator<MatrixType>::value_type 
+  ReplicatedXCIntegrator<MatrixType>::eval_exc_( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) {
+
+  if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
+  value_type EXC;
+
+  pimpl_->eval_exc( P.rows(), P.cols(), P.data(), P.rows(), &EXC, ks_settings );
+
+  return EXC;
+}
+
+template <typename MatrixType>
+typename ReplicatedXCIntegrator<MatrixType>::value_type 
+  ReplicatedXCIntegrator<MatrixType>::eval_exc_( const MatrixType& Ps, const MatrixType& Pz, const IntegratorSettingsXC& ks_settings ) {
+
+  if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
+  value_type EXC;
+
+  const size_t n = Ps.rows();
+  pimpl_->eval_exc( n, n, Ps.data(), n, Pz.data(), n, &EXC, ks_settings );
+
+  return EXC;
+}
+
+template <typename MatrixType>
+typename ReplicatedXCIntegrator<MatrixType>::value_type 
+  ReplicatedXCIntegrator<MatrixType>::eval_exc_( const MatrixType& Ps, const MatrixType& Pz, const MatrixType& Py, const MatrixType& Px, const IntegratorSettingsXC& ks_settings ) {
+
+  if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
+  value_type EXC;
+
+  const size_t n = Ps.rows();
+  pimpl_->eval_exc( n, n, Ps.data(), n, Pz.data(), n, Py.data(), n, Px.data(), n, &EXC, ks_settings );
+
+  return EXC;
+}
+
 template <typename MatrixType>
 typename ReplicatedXCIntegrator<MatrixType>::exc_vxc_type_rks 
   ReplicatedXCIntegrator<MatrixType>::eval_exc_vxc_( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) {

include/gauxc/xc_integrator/replicated/replicated_xc_integrator_impl.hpp

@@ -38,6 +38,18 @@ class ReplicatedXCIntegratorImpl {
 
   virtual void integrate_den_( int64_t m, int64_t n, const value_type* P,
                                int64_t ldp, value_type* N_EL ) = 0;
+
+  virtual void eval_exc_( int64_t m, int64_t n, const value_type* P, int64_t ldp, 
+                          value_type* EXC, const IntegratorSettingsXC& ks_settings ) = 0;
+  virtual void eval_exc_( int64_t m, int64_t n, const value_type* Ps, int64_t ldps,
+                          const value_type* Pz, int64_t ldpz, 
+                          value_type* EXC, const IntegratorSettingsXC& ks_settings ) = 0;
+  virtual void eval_exc_( 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* EXC, const IntegratorSettingsXC& ks_settings ) = 0;
+
   virtual 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, const IntegratorSettingsXC& ks_settings ) = 0;
@@ -81,6 +93,17 @@ class ReplicatedXCIntegratorImpl {
   void integrate_den( int64_t m, int64_t n, const value_type* P,
                       int64_t ldp, value_type* N_EL );
 
+  void eval_exc( int64_t m, int64_t n, const value_type* P, int64_t ldp, 
+                 value_type* EXC, const IntegratorSettingsXC& ks_settings ); 
+  void eval_exc( int64_t m, int64_t n, const value_type* Ps, int64_t ldps,
+                 const value_type* Pz, int64_t ldpz, 
+                 value_type* EXC, const IntegratorSettingsXC& ks_settings );
+  void eval_exc( 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* EXC, const IntegratorSettingsXC& ks_settings );
+
   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, const IntegratorSettingsXC& ks_settings ); 

include/gauxc/xc_integrator/replicated_xc_integrator.hpp

@@ -40,6 +40,9 @@ class ReplicatedXCIntegrator : public XCIntegratorImpl<MatrixType> {
   std::unique_ptr< pimpl_type > pimpl_;
 
   value_type    integrate_den_( const MatrixType& ) override;
+  value_type    eval_exc_     ( const MatrixType&, const IntegratorSettingsXC& ) override;
+  value_type    eval_exc_     ( const MatrixType&, const MatrixType&, const IntegratorSettingsXC& ) override;
+  value_type    eval_exc_     ( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&, const IntegratorSettingsXC& ) override;
   exc_vxc_type_rks  eval_exc_vxc_ ( const MatrixType&, const IntegratorSettingsXC& ) override;
   exc_vxc_type_uks  eval_exc_vxc_ ( const MatrixType&, const MatrixType&, const IntegratorSettingsXC&) override;
   exc_vxc_type_gks  eval_exc_vxc_ ( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&, const IntegratorSettingsXC& ) override;

include/gauxc/xc_integrator/xc_integrator_impl.hpp

@@ -29,6 +29,11 @@ class XCIntegratorImpl {
 protected:
 
   virtual value_type    integrate_den_( const MatrixType& P ) = 0;
+
+  virtual value_type        eval_exc_     ( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) = 0;
+  virtual value_type        eval_exc_     ( const MatrixType& Ps, const MatrixType& Pz, const IntegratorSettingsXC& ks_settings ) = 0;
+  virtual value_type        eval_exc_     ( const MatrixType& Ps, const MatrixType& Pz, const MatrixType& Py, const MatrixType& Px, const IntegratorSettingsXC& ks_settings ) = 0;
+
   virtual exc_vxc_type_rks  eval_exc_vxc_ ( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) = 0;
   virtual exc_vxc_type_uks  eval_exc_vxc_ ( const MatrixType& Ps, const MatrixType& Pz, const IntegratorSettingsXC& ks_settings ) = 0;
   virtual exc_vxc_type_gks  eval_exc_vxc_ ( const MatrixType& Ps, const MatrixType& Pz, const MatrixType& Py, const MatrixType& Px, 
@@ -54,13 +59,38 @@ class XCIntegratorImpl {
    *  @param[in] P The density matrix
    *  @returns Approx Tr[P*S]
    */
- value_type integrate_den( const MatrixType& P ) {
-   return integrate_den_(P);
- }
+  value_type integrate_den( const MatrixType& P ) {
+    return integrate_den_(P);
+  }
+
+  /** Integrate EXC for RKS
+   *
+   *  @param[in] P The alpha density matrix
+   *  @returns Integrated EXC 
+   */
+  value_type eval_exc( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) {
+    return eval_exc_(P, ks_settings);
+  }
+
+  /** Integrate EXC for UKS
+   *
+   *  @param[in] P The alpha density matrix
+   *  @returns Integrated EXC 
+   */
+  value_type eval_exc( const MatrixType& Ps, const MatrixType& Pz, const IntegratorSettingsXC& ks_settings ) {
+    return eval_exc_(Ps, Pz, ks_settings);
+  }
+
+  /** Integrate EXC for GKS
+   *
+   *  @param[in] P The alpha density matrix
+   *  @returns Integrated EXC 
+   */
+  value_type eval_exc( const MatrixType& Ps, const MatrixType& Pz, const MatrixType& Py, const MatrixType& Px,  const IntegratorSettingsXC& ks_settings ) {
+    return eval_exc_(Ps, Pz, Py, Px, ks_settings);
+  }
 
   /** Integrate EXC / VXC (Mean field terms) for RKS
-   * 
-   *   TODO: add API for UKS/GKS
    *
    *  @param[in] P The alpha density matrix
    *  @returns EXC / VXC in a combined structure
@@ -89,8 +119,6 @@ class XCIntegratorImpl {
   }
 
   /** Integrate Exact Exchange for RHF
-   * 
-   *   TODO: add API for UHF/GHF
    *
    *  @param[in] P The alpha density matrix
    *  @returns Excact Exchange Matrix

src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.cxx

@@ -6,6 +6,7 @@
  * See LICENSE.txt for details
  */
 #include "incore_replicated_xc_device_integrator_integrate_den.hpp"
+#include "incore_replicated_xc_device_integrator_exc.hpp"
 #include "incore_replicated_xc_device_integrator_exc_vxc.hpp"
 #include "incore_replicated_xc_device_integrator_exc_grad.hpp"
 #include "incore_replicated_xc_device_integrator_exx.hpp"

src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.hpp

@@ -32,6 +32,17 @@ class IncoreReplicatedXCDeviceIntegrator :
   void integrate_den_( int64_t m, int64_t n, const value_type* P,
                       int64_t ldp, value_type* N_EL ) override;
 
+  void eval_exc_( int64_t m, int64_t n, const value_type* P, int64_t ldp, 
+                  value_type* EXC, const IntegratorSettingsXC& ks_settings ) override;
+  void eval_exc_( int64_t m, int64_t n, const value_type* Ps, int64_t ldps, 
+                  const value_type* Pz, int64_t ldpz,
+                  value_type* EXC, const IntegratorSettingsXC& ks_settings ) override;
+  void eval_exc_( 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* EXC, const IntegratorSettingsXC& ks_settings ) override;
+
   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, const IntegratorSettingsXC& settings) override;
@@ -74,7 +85,7 @@ class IncoreReplicatedXCDeviceIntegrator :
 
   void exc_vxc_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 );
+                            XCDeviceData& device_data, bool do_vxc = true );
 
   void exc_vxc_local_work_( const basis_type& basis, const value_type* P, int64_t ldp, 
                             value_type* VXC, int64_t ldvxc, value_type* EXC, value_type *N_EL,

src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc.hpp

@@ -0,0 +1,98 @@
+/**
+ * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
+ * through Lawrence Berkeley National Laboratory (subject to receipt of
+ * any required approvals from the U.S. Dept. of Energy). All rights reserved.
+ *
+ * See LICENSE.txt for details
+ */
+#include "incore_replicated_xc_device_integrator.hpp"
+#include "device/local_device_work_driver.hpp"
+#include "device/xc_device_aos_data.hpp"
+#include <fstream>
+#include <gauxc/exceptions.hpp>
+#include <gauxc/util/unused.hpp>
+
+namespace GauXC  {
+namespace detail {
+
+template <typename ValueType>
+void IncoreReplicatedXCDeviceIntegrator<ValueType>::
+  eval_exc_( 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* EXC, const IntegratorSettingsXC& settings ) {
+
+
+  if(Pz) GAUXC_GENERIC_EXCEPTION("UKS/GKS + EXC Only Device NYI");
+  const auto& basis = this->load_balancer_->basis();
+
+  // Check that P / VXC are sane
+  const int64_t nbf = basis.nbf();
+  if( m != n ) 
+    GAUXC_GENERIC_EXCEPTION("P/VXC Must Be Square");
+  if( m != nbf ) 
+    GAUXC_GENERIC_EXCEPTION("P/VXC Must Have Same Dimension as Basis");
+  if( ldps < nbf )
+    GAUXC_GENERIC_EXCEPTION("Invalid LDP");
+
+
+  // Get Tasks
+  auto& tasks = this->load_balancer_->get_tasks();
+
+  // Allocate Device memory
+  auto* lwd = dynamic_cast<LocalDeviceWorkDriver*>(this->local_work_driver_.get() );
+  auto rt  = detail::as_device_runtime(this->load_balancer_->runtime());
+  auto device_data_ptr = lwd->create_device_data(rt);
+
+  GAUXC_MPI_CODE( MPI_Barrier(rt.comm());) 
+
+  // Temporary electron count to judge integrator accuracy
+  value_type N_EL;
+
+  // Compute local contributions to EXC/VXC and retrieve
+  // data from device 
+  this->timer_.time_op("XCIntegrator.LocalWork_EXC", [&](){
+    exc_vxc_local_work_( basis, Ps, ldps, nullptr, 0, EXC, 
+      &N_EL, tasks.begin(), tasks.end(), *device_data_ptr);
+  });
+
+  GAUXC_MPI_CODE(
+  this->timer_.time_op("XCIntegrator.ImbalanceWait_EXC",[&](){
+    MPI_Barrier(this->load_balancer_->runtime().comm());
+  });  
+  )
+
+  // Reduce Results in host mem
+  this->timer_.time_op("XCIntegrator.Allreduce_EXC", [&](){
+    this->reduction_driver_->allreduce_inplace( EXC,   1    , ReductionOp::Sum );
+    this->reduction_driver_->allreduce_inplace( &N_EL, 1    , ReductionOp::Sum );
+  });
+
+}
+
+
+
+template <typename ValueType>
+void IncoreReplicatedXCDeviceIntegrator<ValueType>::
+  eval_exc_( int64_t m, int64_t n, const value_type* Ps, int64_t ldps, 
+             const value_type* Pz, int64_t ldpz,
+             value_type* EXC, const IntegratorSettingsXC& settings ) {
+
+  eval_exc_(m, n, Ps, ldps, Pz, ldpz, nullptr, 0, nullptr, 0, EXC, settings);
+
+}
+
+template <typename ValueType>
+void IncoreReplicatedXCDeviceIntegrator<ValueType>::
+  eval_exc_( int64_t m, int64_t n, const value_type* P, int64_t ldp, 
+             value_type* EXC, const IntegratorSettingsXC& settings ) {
+
+  eval_exc_(m, n, P, ldp, nullptr, 0, nullptr, 0, nullptr, 0, EXC, settings);
+
+}
+
+
+}
+}
+

src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_vxc.hpp

@@ -144,7 +144,7 @@ template <typename ValueType>
 void IncoreReplicatedXCDeviceIntegrator<ValueType>::
   exc_vxc_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 ) {
+                       XCDeviceData& device_data, bool do_vxc ) {
 
 
   auto* lwd = dynamic_cast<LocalDeviceWorkDriver*>(this->local_work_driver_.get() );
@@ -195,7 +195,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
   const auto nbf     = basis.nbf();
   const auto nshells = basis.nshells();
   device_data.reset_allocations();
-  device_data.allocate_static_data_exc_vxc( nbf, nshells );
+  device_data.allocate_static_data_exc_vxc( nbf, nshells, do_vxc );
   device_data.send_static_data_density_basis( P, ldp, basis );
 
   // Zero integrands
@@ -257,6 +257,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
     // Do scalar EXC/N_EL integrations
     lwd->inc_exc( &device_data );
     lwd->inc_nel( &device_data );
+    if( not do_vxc ) continue;
 
     // Evaluate Z (+ M) matrix
     if( func.is_mgga() ) {
@@ -272,7 +273,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
   } // Loop over batches of batches 
 
   // Symmetrize VXC in device memory
-  lwd->symmetrize_vxc( &device_data );
+  if(do_vxc) lwd->symmetrize_vxc( &device_data );
 
 }
 
@@ -287,7 +288,8 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
                        XCDeviceData& device_data ) {
 
   // Get integrate and keep data on device
-  exc_vxc_local_work_( basis, P, ldp, task_begin, task_end, device_data );
+  const bool do_vxc = VXC;
+  exc_vxc_local_work_( basis, P, ldp, task_begin, task_end, device_data, do_vxc );
   auto rt  = detail::as_device_runtime(this->load_balancer_->runtime());
   rt.device_backend()->master_queue_synchronize();
 

src/xc_integrator/replicated/device/shell_batched_replicated_xc_device_integrator.cxx

@@ -7,6 +7,7 @@
  */
 #include "shell_batched_replicated_xc_device_integrator.hpp"
 #include "shell_batched_replicated_xc_integrator_integrate_den.hpp"
+#include "shell_batched_replicated_xc_integrator_exc.hpp"
 #include "shell_batched_replicated_xc_integrator_exc_vxc.hpp"
 #include "shell_batched_replicated_xc_integrator_exc_grad.hpp"
 #include "shell_batched_replicated_xc_integrator_exx.hpp"