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Guard OneDFT code with GAUXC_HAS_ONEDFT and remove unused CUDA header #191

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Merged
awvwgk merged 2 commits into from
Apr 1, 2026
Merged

Guard OneDFT code with GAUXC_HAS_ONEDFT and remove unused CUDA header #191

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95ae05d
Guard OneDFT code with GAUXC_HAS_ONEDFT and remove unused CUDA header
Mar 31, 2026
91e261c
Use GAUXC_ENABLE_ONEDFT in CMake
awvwgk Apr 1, 2026
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6 changes: 4 additions & 2 deletions src/xc_integrator/integrator_util/CMakeLists.txt
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Expand Up @@ -11,5 +11,7 @@
#
target_sources( gauxc PRIVATE integrator_common.cxx integral_bounds.cxx
exx_screening.cxx
spherical_harmonics.cxx
onedft_util.cxx )
spherical_harmonics.cxx )
if( GAUXC_ENABLE_ONEDFT )
target_sources( gauxc PRIVATE onedft_util.cxx )
endif()
3 changes: 0 additions & 3 deletions src/xc_integrator/integrator_util/onedft_util.hpp
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@@ -1,9 +1,6 @@
#include <gauxc/gauxc_config.hpp>
#include <torch/script.h>
#include <torch/torch.h>
#ifdef GAUXC_HAS_CUDA
#include <torch/csrc/cuda/CUDAPluggableAllocator.h>
#endif
#include <nlohmann/json.hpp>
#include <gauxc/xc_integrator/local_work_driver.hpp>

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2 changes: 2 additions & 0 deletions src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.cxx
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Expand Up @@ -16,7 +16,9 @@
#include "incore_replicated_xc_device_integrator_exx.hpp"
#include "incore_replicated_xc_device_integrator_fxc_contraction.hpp"
#include "incore_replicated_xc_device_integrator_dd.hpp"
#ifdef GAUXC_HAS_ONEDFT
#include "incore_replicated_xc_device_integrator_onedft.hpp"
#endif
namespace GauXC {
namespace detail {

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1 change: 1 addition & 0 deletions src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_onedft.hpp
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Expand Up @@ -13,6 +13,7 @@
#include "device/common/device_blas.hpp"
#include "integrator_util/onedft_util.hpp"
#include <cuda_runtime.h>
#include <c10/cuda/CUDACachingAllocator.h>
#include "device/cuda/cuda_backend.hpp"
#include <cstddef> // for size_t

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2 changes: 2 additions & 0 deletions src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator.cxx
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Expand Up @@ -17,7 +17,9 @@
#include "reference_replicated_xc_host_integrator_fxc_contraction.hpp"
#include "reference_replicated_xc_host_integrator_dd_psi.hpp"
#include "reference_replicated_xc_host_integrator_dd_psi_potential.hpp"
#ifdef GAUXC_HAS_ONEDFT
#include "reference_replicated_xc_host_integrator_onedft.hpp"
#endif

namespace GauXC::detail {

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10 changes: 10 additions & 0 deletions src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator.hpp
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Expand Up @@ -75,9 +75,17 @@ class ReferenceReplicatedXCHostIntegrator :
value_type* EXC, const IntegratorSettingsXC& ks_settings ) override;

/// Onedft
#ifdef GAUXC_HAS_ONEDFT
void eval_exc_vxc_onedft_( 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, const IntegratorSettingsXC& ks_settings ) override;
#else
void eval_exc_vxc_onedft_( int64_t, int64_t, const value_type*, int64_t,
const value_type*, int64_t, value_type*, int64_t,
value_type*, int64_t, value_type*, const IntegratorSettingsXC& ) override {
throw std::runtime_error("OneDFT support not compiled");
}
#endif

/// RKS EXC Gradient
void eval_exc_grad_( int64_t m, int64_t n, const value_type* P, int64_t ldp,
Expand Down Expand Up @@ -154,6 +162,7 @@ class ReferenceReplicatedXCHostIntegrator :

void dd_psi_potential_local_work_( const value_type* X, value_type* Vddx, unsigned max_Ylm );

#ifdef GAUXC_HAS_ONEDFT
void pre_onedft_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
const value_type* Pz, int64_t ldpz, value_type *N_EL,
const bool is_gga, const bool is_mgga, const bool needs_laplacian);
Expand All @@ -163,6 +172,7 @@ class ReferenceReplicatedXCHostIntegrator :
value_type* VXCs, int64_t ldvxcs,
value_type* VXCz, int64_t ldvxcz,
const bool is_gga, const bool is_mgga, const bool needs_laplacian);
#endif


public:
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