mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 05:33:40 +02:00
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
d1ef3e178f
10
configure
vendored
10
configure
vendored
@ -40,7 +40,7 @@ Usage:
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$(basename $0) -c <file>
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$(basename $0) -c <file>
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$(basename $0) -h
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$(basename $0) -h
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$(basename $0) -i <package>
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$(basename $0) -i <package>
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$(basename $0) -g [nvidia|none]
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$(basename $0) -g [nvidia|intel|none]
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Options:
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Options:
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-c <file> Define a COMPILATION configuration file,
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-c <file> Define a COMPILATION configuration file,
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@ -49,7 +49,7 @@ Options:
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-i <package> INSTALL <package>. Use at your OWN RISK:
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-i <package> INSTALL <package>. Use at your OWN RISK:
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no support will be provided for the installation of
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no support will be provided for the installation of
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dependencies.
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dependencies.
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-g [nvidia|none] Choose GPU acceleration (experimental)
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-g [nvidia|intel|none] Choose GPU acceleration
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Example:
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Example:
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./$(basename $0) -c config/gfortran.cfg
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./$(basename $0) -c config/gfortran.cfg
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@ -117,10 +117,14 @@ done
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# Handle GPU acceleration
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# Handle GPU acceleration
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rm -f ${QP_ROOT}/src/gpu_arch
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rm -f ${QP_ROOT}/src/gpu_arch
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case "$GPU" in
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case "$GPU" in
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amd) # Nvidia
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amd) # AMD
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echo "Activating AMD GPU acceleration"
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echo "Activating AMD GPU acceleration"
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ln -s ${QP_ROOT}/plugins/local/gpu_amd ${QP_ROOT}/src/gpu_arch
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ln -s ${QP_ROOT}/plugins/local/gpu_amd ${QP_ROOT}/src/gpu_arch
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;;
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;;
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intel) # Intel
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echo "Activating Intel GPU acceleration (EXPERIMENTAL)"
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ln -s ${QP_ROOT}/plugins/local/gpu_intel ${QP_ROOT}/src/gpu_arch
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;;
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nvidia) # Nvidia
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nvidia) # Nvidia
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echo "Activating Nvidia GPU acceleration"
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echo "Activating Nvidia GPU acceleration"
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ln -s ${QP_ROOT}/plugins/local/gpu_nvidia ${QP_ROOT}/src/gpu_arch
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ln -s ${QP_ROOT}/plugins/local/gpu_nvidia ${QP_ROOT}/src/gpu_arch
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2
plugins/local/gpu_intel/LIB
Normal file
2
plugins/local/gpu_intel/LIB
Normal file
@ -0,0 +1,2 @@
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-ltbb -lsycl -lmkl_sycl -lgpu -limf -lintlc -lstdc++
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1
plugins/local/gpu_intel/NEED
Normal file
1
plugins/local/gpu_intel/NEED
Normal file
@ -0,0 +1 @@
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8
plugins/local/gpu_intel/README.rst
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8
plugins/local/gpu_intel/README.rst
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=========
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gpu_intel
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=========
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Intel implementation of GPU routines. Uses MKL and SYCL.
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```bash
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icpx -fsycl gpu.cxx -c -qmkl=sequential
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```
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177
plugins/local/gpu_intel/gpu.sycl
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177
plugins/local/gpu_intel/gpu.sycl
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#include <CL/sycl.hpp>
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#include <cassert>
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#include <limits>
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#include <oneapi/mkl/blas.hpp>
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extern "C" {
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/* Generic functions */
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int gpu_ndevices() {
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return 1;
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}
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void gpu_set_device(int32_t igpu) {
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}
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/* Allocation functions */
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void gpu_allocate(void** ptr, int64_t size) {
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auto queue = sycl::queue(sycl::default_selector_v);
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try {
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*ptr = sycl::malloc_shared(size, queue);
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assert(*ptr != nullptr);
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} catch (const sycl::exception& e) {
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std::cerr << "SYCL exception caught: " << e.what() << std::endl;
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*ptr = nullptr; // If allocation fails, set pointer to nullptr
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}
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}
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void gpu_deallocate(void** ptr) {
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assert(*ptr != nullptr);
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sycl::free(*ptr, sycl::queue(sycl::default_selector_v));
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*ptr = nullptr;
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}
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/* Upload data from host to device */
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void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n) {
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sycl::queue queue(sycl::default_selector_v);
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queue.memcpy(gpu_ptr, cpu_ptr, n).wait();
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}
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/* Download data from device to host */
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void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n) {
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sycl::queue queue(sycl::default_selector_v);
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queue.memcpy(cpu_ptr, gpu_ptr, n).wait();
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}
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/* Copy data from one GPU memory location to another */
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void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n) {
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sycl::queue queue(sycl::default_selector_v);
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queue.memcpy(gpu_ptr_dest, gpu_ptr_src, n).wait();
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}
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/* Queues */
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/* SYCL queue as a replacement for CUDA stream */
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void gpu_stream_create(sycl::queue** ptr) {
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*ptr = new sycl::queue(sycl::default_selector_v);
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}
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void gpu_stream_destroy(sycl::queue** ptr) {
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assert(*ptr != nullptr);
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delete *ptr;
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*ptr = nullptr;
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}
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void gpu_synchronize() {
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sycl::queue queue(sycl::default_selector_v);
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queue.wait_and_throw();
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}
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/* BLAS functions */
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typedef struct {
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sycl::queue* queue;
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} blasHandle_t;
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void gpu_set_stream(blasHandle_t* handle, sycl::queue* ptr) {
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handle->queue = ptr;
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}
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void gpu_blas_create(blasHandle_t** ptr) {
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*ptr = (blasHandle_t*) malloc(sizeof(blasHandle_t));
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assert(*ptr != nullptr);
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(*ptr)->queue = new sycl::queue(sycl::default_selector_v);
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assert((*ptr)->queue != nullptr);
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}
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void gpu_blas_destroy(blasHandle_t** ptr) {
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assert(*ptr != nullptr);
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delete (*ptr)->queue;
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free(*ptr);
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*ptr = nullptr;
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}
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void gpu_ddot(blasHandle_t* handle, const int64_t n, const double* x, const int64_t incx,
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const double* y, const int64_t incy, double* result) {
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// Ensure input parameters are valid
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assert(handle != nullptr);
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assert(handle->queue != nullptr);
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assert(n > 0);
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assert(incx > 0);
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assert(incy > 0);
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assert(x != nullptr);
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assert(y != nullptr);
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assert(result != nullptr);
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oneapi::mkl::blas::dot(*handle->queue, n, x, incx, y, incy, result);
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}
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void gpu_dgemv(blasHandle_t* handle, const char* transa, const int64_t m, const int64_t n, const double* alpha,
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const double* a, const int64_t lda, const double* x, const int64_t incx, const double* beta, double* y, const int64_t incy) {
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assert(handle != nullptr);
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assert(handle->queue != nullptr);
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// Validate matrix dimensions and increments to be positive
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assert(m > 0 && n > 0 && lda > 0 && incx > 0 && incy > 0);
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assert(a != nullptr && x != nullptr && y != nullptr && alpha != nullptr && beta != nullptr);
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// Determine the operation type
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oneapi::mkl::transpose transa_ = oneapi::mkl::transpose::nontrans;
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if (*transa == 'T' || *transa == 't') {
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transa_ = oneapi::mkl::transpose::trans;
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}
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// Perform DGEMV operation using oneMKL
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oneapi::mkl::blas::column_major::gemv(*handle->queue, transa_, m, n, *alpha, a, lda, x, incx, *beta, y, incy);
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}
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void gpu_dgemm(blasHandle_t* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const double* alpha,
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const double* a, const int64_t lda, const double* b, const int64_t ldb, const double* beta, double* c, const int64_t ldc) {
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assert(handle != nullptr && handle->queue != nullptr);
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assert(m > 0 && n > 0 && k > 0 && lda > 0 && ldb > 0 && ldc > 0);
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assert(a != nullptr && b != nullptr && c != nullptr && alpha != nullptr && beta != nullptr);
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// Transpose operations
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auto transa_ = (*transa == 'T' || *transa == 't') ? oneapi::mkl::transpose::trans : oneapi::mkl::transpose::nontrans;
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auto transb_ = (*transb == 'T' || *transb == 't') ? oneapi::mkl::transpose::trans : oneapi::mkl::transpose::nontrans;
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oneapi::mkl::blas::column_major::gemm(*handle->queue, transa_, transb_, m, n, k,
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*alpha, a, lda, b, ldb, *beta, c, ldc);
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}
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void gpu_dgeam(blasHandle_t* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const double* alpha,
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const double* a, const int64_t lda, const double* beta, const double* b, const int64_t ldb, double* c, const int64_t ldc) {
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assert(handle != nullptr && handle->queue != nullptr);
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assert(m > 0 && n > 0 && lda > 0 && ldb > 0 && ldc > 0);
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assert(a != nullptr && b != nullptr && c != nullptr && alpha != nullptr && beta != nullptr);
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// Determine transpose operations
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bool transA = (*transa == 'T' || *transa == 't');
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bool transB = (*transb == 'T' || *transb == 't');
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handle->queue->submit([&](sycl::handler& cgh) {
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cgh.parallel_for(sycl::range<2>(m, n), [=](sycl::id<2> idx) {
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const int i = idx[0];
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const int j = idx[1];
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const int ai = transA ? j * lda + i : i * lda + j;
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const int bi = transB ? j * ldb + i : i * ldb + j;
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const int ci = i * ldc + j;
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c[ci] = (*alpha) * a[ai] + (*beta) * b[bi];
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});
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});
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}
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} // extern C
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@ -996,8 +996,8 @@ subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvoo,d_cc_space_v_vo_chol
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integer, intent(in) :: nO,nV
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integer, intent(in) :: nO,nV
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type(gpu_double2), intent(in) :: t1
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type(gpu_double2), intent(in) :: t1
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type(gpu_double4), intent(in) :: t2, v_ovvo, v_ovoo, v_vvoo
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type(gpu_double4), intent(in) :: t2, v_ovvo, v_ovoo, v_vvoo
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type(gpu_double3), intent(in) :: d_cc_space_v_vo_chol,d_cc_space_v_vv_chol
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type(gpu_double4), intent(out) :: J1
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type(gpu_double4), intent(out) :: J1
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type(gpu_double3), intent(out) :: d_cc_space_v_vo_chol,d_cc_space_v_vv_chol
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integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
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integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
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|
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