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[SYCL] Minor cleanup to improve build times and also fix failed tests #52

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[SYCL] Minor cleanup to improve build times and also fix failed tests #52

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fdd8523
clean up for sycl
abagusetty Mar 11, 2026
64122af
cmake fix for AoT mode in SYCL
abagusetty Mar 11, 2026
4e28db0
Merge branch 'wavefunction91:master' into cleanup-sycl
abagusetty Mar 12, 2026
d7ed4af
Clean up SYCL compiler and linker flags, arg warnings
abagusetty Mar 13, 2026
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8 changes: 8 additions & 0 deletions CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -89,6 +89,14 @@ else()
set( BUILD_TESTING OFF CACHE BOOL "" FORCE )

FetchContent_MakeAvailable( libxc )

#Note: Missing this would cause test failures
if(CMAKE_C_COMPILER_ID STREQUAL "IntelLLVM")
target_compile_options(xc PRIVATE
$<$<COMPILE_LANGUAGE:C>:-fp-model=precise>
)
endif()

add_library( Libxc::xc ALIAS xc )
target_include_directories( xc
PUBLIC
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1 change: 1 addition & 0 deletions include/exchcxx/exchcxx_config.hpp.in
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Expand Up @@ -62,4 +62,5 @@

#ifdef EXCHCXX_ENABLE_SYCL
#include <sycl/sycl.hpp>
namespace syclex = sycl::ext::oneapi;
#endif
188 changes: 2 additions & 186 deletions include/exchcxx/util/exchcxx_macros.hpp
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Expand Up @@ -76,10 +76,8 @@

#ifdef EXCHCXX_ENABLE_SYCL

#define DEVICE_PARAMS sycl::queue* queue
#define DEVICE_PARAMS_NOTYPE queue

#define SYCL_KERNEL_PARAMS sycl::id<1> tid
#define DEVICE_PARAMS sycl::queue* stream
#define DEVICE_PARAMS_NOTYPE stream

#endif

Expand All @@ -101,19 +99,6 @@

#endif

#ifdef EXCHCXX_ENABLE_SYCL

#define RET_GENERATOR_SYCL_KERNEL( APPROX, TYPE, func ) \
func( DEV_ ## APPROX ## _IPARAMS , DEV_ ## APPROX ## _OPARAMS_ ## TYPE, \
SYCL_KERNEL_PARAMS )

#define RET_INC_GENERATOR_SYCL_KERNEL( APPROX, TYPE, func ) \
func( double scal_fact, DEV_ ## APPROX ## _IPARAMS , DEV_ ## APPROX ## _OPARAMS_ ## TYPE, \
SYCL_KERNEL_PARAMS )

#endif


// LDA Generators

#define RET_LDA_EXC_GENERATOR(func) RET_GENERATOR( LDA, EXC, func )
Expand Down Expand Up @@ -203,65 +188,6 @@

#endif

#ifdef EXCHCXX_ENABLE_SYCL

#define RET_LDA_EXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( LDA, EXC, func )
#define RET_LDA_VXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( LDA, VXC, func )
#define RET_LDA_FXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( LDA, FXC, func )
#define RET_LDA_KXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( LDA, KXC, func )
#define RET_LDA_EXC_VXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( LDA, EXC_VXC, func )
#define RET_LDA_VXC_FXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( LDA, VXC_FXC, func )


#define LDA_EXC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_EXC_GENERATOR_SYCL_KERNEL(func)
#define LDA_VXC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_VXC_GENERATOR_SYCL_KERNEL(func)
#define LDA_FXC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_FXC_GENERATOR_SYCL_KERNEL(func)
#define LDA_KXC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_KXC_GENERATOR_SYCL_KERNEL(func)
#define LDA_EXC_VXC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_EXC_VXC_GENERATOR_SYCL_KERNEL(func)
#define LDA_VXC_FXC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_VXC_FXC_GENERATOR_SYCL_KERNEL(func)


#define RET_LDA_EXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( LDA, EXC, func )
#define RET_LDA_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( LDA, VXC, func )
#define RET_LDA_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( LDA, FXC, func )
#define RET_LDA_KXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( LDA, KXC, func )
#define RET_LDA_EXC_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( LDA, EXC_VXC, func )
#define RET_LDA_VXC_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( LDA, VXC_FXC, func )


#define LDA_EXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_EXC_INC_GENERATOR_SYCL_KERNEL(func)
#define LDA_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_VXC_INC_GENERATOR_SYCL_KERNEL(func)
#define LDA_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_FXC_INC_GENERATOR_SYCL_KERNEL(func)
#define LDA_KXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_KXC_INC_GENERATOR_SYCL_KERNEL(func)
#define LDA_EXC_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_EXC_VXC_INC_GENERATOR_SYCL_KERNEL(func)
#define LDA_VXC_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_LDA_VXC_FXC_INC_GENERATOR_SYCL_KERNEL(func)

#endif


// GGA Generators

Expand Down Expand Up @@ -353,65 +279,6 @@
#endif


#ifdef EXCHCXX_ENABLE_SYCL

#define RET_GGA_EXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( GGA, EXC, func )
#define RET_GGA_VXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( GGA, VXC, func )
#define RET_GGA_FXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( GGA, FXC, func )
#define RET_GGA_KXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( GGA, KXC, func )
#define RET_GGA_EXC_VXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( GGA, EXC_VXC, func )
#define RET_GGA_VXC_FXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( GGA, VXC_FXC, func )


#define GGA_EXC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_EXC_GENERATOR_SYCL_KERNEL(func)
#define GGA_VXC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_VXC_GENERATOR_SYCL_KERNEL(func)
#define GGA_FXC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_FXC_GENERATOR_SYCL_KERNEL(func)
#define GGA_KXC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_KXC_GENERATOR_SYCL_KERNEL(func)
#define GGA_EXC_VXC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_EXC_VXC_GENERATOR_SYCL_KERNEL(func)
#define GGA_VXC_FXC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_VXC_FXC_GENERATOR_SYCL_KERNEL(func)

#define RET_GGA_EXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( GGA, EXC, func )
#define RET_GGA_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( GGA, VXC, func )
#define RET_GGA_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( GGA, FXC, func )
#define RET_GGA_KXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( GGA, KXC, func )
#define RET_GGA_EXC_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( GGA, EXC_VXC, func )
#define RET_GGA_VXC_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( GGA, VXC_FXC, func )


#define GGA_EXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_EXC_INC_GENERATOR_SYCL_KERNEL(func)
#define GGA_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_VXC_INC_GENERATOR_SYCL_KERNEL(func)
#define GGA_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_FXC_INC_GENERATOR_SYCL_KERNEL(func)
#define GGA_KXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_KXC_INC_GENERATOR_SYCL_KERNEL(func)
#define GGA_EXC_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_EXC_VXC_INC_GENERATOR_SYCL_KERNEL(func)
#define GGA_VXC_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_GGA_VXC_FXC_INC_GENERATOR_SYCL_KERNEL(func)

#endif


// MGGA Generators

#define RET_MGGA_EXC_GENERATOR(func) RET_GENERATOR( MGGA, EXC, func )
Expand Down Expand Up @@ -492,57 +359,6 @@



#ifdef EXCHCXX_ENABLE_SYCL

#define RET_MGGA_EXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( MGGA, EXC, func )
#define RET_MGGA_VXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( MGGA, VXC, func )
#define RET_MGGA_EXC_VXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( MGGA, EXC_VXC, func )
#define RET_MGGA_FXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( MGGA, FXC, func )
#define RET_MGGA_VXC_FXC_GENERATOR_SYCL_KERNEL(func) \
RET_GENERATOR_SYCL_KERNEL( MGGA, VXC_FXC, func )


#define MGGA_EXC_GENERATOR_SYCL_KERNEL(func) \
void RET_MGGA_EXC_GENERATOR_SYCL_KERNEL(func)
#define MGGA_VXC_GENERATOR_SYCL_KERNEL(func) \
void RET_MGGA_VXC_GENERATOR_SYCL_KERNEL(func)
#define MGGA_EXC_VXC_GENERATOR_SYCL_KERNEL(func) \
void RET_MGGA_EXC_VXC_GENERATOR_SYCL_KERNEL(func)
#define MGGA_FXC_GENERATOR_SYCL_KERNEL(func) \
void RET_MGGA_FXC_GENERATOR_SYCL_KERNEL(func)
#define MGGA_VXC_FXC_GENERATOR_SYCL_KERNEL(func) \
void RET_MGGA_VXC_FXC_GENERATOR_SYCL_KERNEL(func)


#define RET_MGGA_EXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( MGGA, EXC, func )
#define RET_MGGA_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( MGGA, VXC, func )
#define RET_MGGA_EXC_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( MGGA, EXC_VXC, func )
#define RET_MGGA_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( MGGA, FXC, func )
#define RET_MGGA_VXC_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
RET_INC_GENERATOR_SYCL_KERNEL( MGGA, VXC_FXC, func )


#define MGGA_EXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_MGGA_EXC_INC_GENERATOR_SYCL_KERNEL(func)
#define MGGA_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_MGGA_VXC_INC_GENERATOR_SYCL_KERNEL(func)
#define MGGA_EXC_VXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_MGGA_EXC_VXC_INC_GENERATOR_SYCL_KERNEL(func)
#define MGGA_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_MGGA_FXC_INC_GENERATOR_SYCL_KERNEL(func)
#define MGGA_VXC_FXC_INC_GENERATOR_SYCL_KERNEL(func) \
void RET_MGGA_VXC_FXC_INC_GENERATOR_SYCL_KERNEL(func)

#endif




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