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Fix bug in dsp compute #6433

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8d6cbdf
fix bug in dsp compute
A-006 Aug 1, 2025
1bee98c
Merge branch 'develop' into dsp1
A-006 Aug 3, 2025
dedc0e1
add convulution for veff
A-006 Aug 1, 2025
40e73fd
add change on pw_basis_k
A-006 Aug 3, 2025
848a52a
revert convulution
A-006 Aug 3, 2025
684d868
Merge branch 'deepmodeling:develop' into dsp1
A-006 Aug 4, 2025
aa7cab5
free float alp and bet
A-006 Aug 6, 2025
5a0c3e8
Merge branch 'develop' into dsp1
A-006 Aug 13, 2025
c6d3987
fix bug in dsp sdft
A-006 Aug 14, 2025
ea9a258
fix bug in dsp compute
A-006 Aug 14, 2025
d7589cd
fix bug in compute
A-006 Aug 14, 2025
c752b6e
add change for the gemm
A-006 Aug 15, 2025
26cd3f4
Merge branch 'develop' into dsp1
A-006 Aug 17, 2025
6d15e1e
Merge branch 'develop' into dsp1
A-006 Aug 20, 2025
a879761
Merge branch 'develop' into dsp1
A-006 Aug 28, 2025
df73fb2
fix use way in exx_func
A-006 Aug 28, 2025
6da1f14
change func name
A-006 Aug 28, 2025
e0fcc85
change func name
A-006 Aug 28, 2025
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4 changes: 4 additions & 0 deletions CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -282,6 +282,9 @@ if (USE_DSP)
target_link_libraries(${ABACUS_BIN_NAME} ${MT_HOST_DIR}/hthreads/lib/libhthread_device.a)
target_link_libraries(${ABACUS_BIN_NAME} ${MT_HOST_DIR}/hthreads/lib/libhthread_host.a)
endif()

target_link_libraries(${ABACUS_BIN_NAME} ${SCALAPACK_LIBRARY_DIR})

if (USE_SW)
add_compile_definitions(__SW)
set(SW ON)
Expand All @@ -295,6 +298,7 @@ if (USE_SW)
target_link_libraries(${ABACUS_BIN_NAME} ${SW_MATH}/libswblas.a)
endif()


find_package(Threads REQUIRED)
target_link_libraries(${ABACUS_BIN_NAME} Threads::Threads)

Expand Down
44 changes: 25 additions & 19 deletions source/source_base/kernels/dsp/dsp_connector.cpp
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Expand Up @@ -12,16 +12,33 @@ extern "C"
}
namespace mtfunc
{
std::complex<double>* gemm_alpha_double=nullptr;
std::complex<double>* gemm_beta_double=nullptr;
std::complex<float>* gemm_alpha_float=nullptr;
std::complex<float>* gemm_beta_float=nullptr;

void dspInitHandle(int id)
{
mt_blas_init(id);
std::cout << " ** DSP inited on cluster " << id << " **" << std::endl;
mtfunc::gemm_alpha_double=(std::complex<double>*)mtfunc::malloc_ht(sizeof(std::complex<double>), id);
mtfunc::gemm_beta_double=(std::complex<double>*)mtfunc::malloc_ht(sizeof(std::complex<double>), id);
mtfunc::gemm_alpha_float=(std::complex<float>*)mtfunc::malloc_ht(sizeof(std::complex<float>), id);
mtfunc::gemm_beta_float=(std::complex<float>*)mtfunc::malloc_ht(sizeof(std::complex<float>), id);
} // Use this at the beginning of the program to start a dsp cluster

void dspDestoryHandle(int id)
{
hthread_dev_close(id);
std::cout << " ** DSP closed on cluster " << id << " **" << std::endl;
mtfunc::free_ht(mtfunc::gemm_alpha_double);
mtfunc::free_ht(mtfunc::gemm_beta_double);
mtfunc::free_ht(mtfunc::gemm_alpha_float);
mtfunc::free_ht(mtfunc::gemm_beta_float);
mtfunc::gemm_alpha_double = nullptr;
mtfunc::gemm_beta_double = nullptr;
mtfunc::gemm_alpha_float = nullptr;
mtfunc::gemm_beta_float = nullptr;
} // Close dsp cluster at the end

MTBLAS_TRANSPOSE convertBLASTranspose(const char* blasTrans)
Expand All @@ -45,19 +62,15 @@ MTBLAS_TRANSPOSE convertBLASTranspose(const char* blasTrans)

void* malloc_ht(size_t bytes, int cluster_id)
{
// std::cout << "MALLOC " << cluster_id;
void* ptr = hthread_malloc((int)cluster_id, bytes, HT_MEM_RW);
// std::cout << ptr << " SUCCEED" << std::endl;;
return ptr;
}

// Used to replace original malloc

void free_ht(void* ptr)
{
// std::cout << "FREE " << ptr;
hthread_free(ptr);
// std::cout << " FREE SUCCEED" << std::endl;
}

// Used to replace original free
Expand Down Expand Up @@ -271,22 +284,20 @@ void zgemm_mth_(const char* transa,
const int* ldc,
int cluster_id)
{
std::complex<double>* alp = (std::complex<double>*)malloc_ht(sizeof(std::complex<double>), cluster_id);
*alp = *alpha;
std::complex<double>* bet = (std::complex<double>*)malloc_ht(sizeof(std::complex<double>), cluster_id);
*bet = *beta;
*gemm_alpha_double = *alpha;
*gemm_beta_double = *beta;
mt_hthread_zgemm(MTBLAS_ORDER::MtblasColMajor,
convertBLASTranspose(transa),
convertBLASTranspose(transb),
*m,
*n,
*k,
alp,
gemm_alpha_double,
a,
*lda,
b,
*ldb,
bet,
gemm_beta_double,
c,
*ldc,
cluster_id);
Expand All @@ -308,28 +319,23 @@ void cgemm_mth_(const char* transa,
const int* ldc,
int cluster_id)
{
std::complex<float>* alp = (std::complex<float>*)malloc_ht(sizeof(std::complex<float>), cluster_id);
*alp = *alpha;
std::complex<float>* bet = (std::complex<float>*)malloc_ht(sizeof(std::complex<float>), cluster_id);
*bet = *beta;
gemm_alpha_float = alpha;
gemm_beta_float = beta;

mt_hthread_cgemm(MTBLAS_ORDER::MtblasColMajor,
convertBLASTranspose(transa),
convertBLASTranspose(transb),
*m,
*n,
*k,
(const void*)alp,
(const void*)gemm_alpha_float,
(const void*)a,
*lda,
(const void*)b,
*ldb,
(const void*)bet,
(const void*)gemm_beta_float,
(void*)c,
*ldc,
cluster_id);

free_ht(alp);
free_ht(bet);
} // cgemm that needn't malloc_ht or free_ht
} // namespace mtfunc
5 changes: 4 additions & 1 deletion source/source_base/kernels/dsp/dsp_connector.h
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Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,10 @@ void* malloc_ht(size_t bytes, int cluster_id);
void free_ht(void* ptr);

// mtblas functions

extern std::complex<double>* gemm_alpha_double;
extern std::complex<double>* gemm_beta_double;
extern std::complex<float>* gemm_alpha_float;
extern std::complex<float>* gemm_beta_float;
void sgemm_mt_(const char* transa,
const char* transb,
const int* m,
Expand Down
4 changes: 2 additions & 2 deletions source/source_basis/module_pw/kernels/pw_op.h
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Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,7 @@ struct set_3d_fft_box_op {

template <typename FPTYPE, typename Device>
struct set_recip_to_real_output_op {
/// @brief Calculate the outputs after the FFT translation of recip_to_real
/// @brief Calculate the outputs after the FFT translation of recip2real_impl
///
/// Input Parameters
/// @param dev - which device this function runs on
Expand All @@ -54,7 +54,7 @@ struct set_recip_to_real_output_op {

template <typename FPTYPE, typename Device>
struct set_real_to_recip_output_op {
/// @brief Calculate the outputs after the FFT translation of real_to_recip
/// @brief Calculate the outputs after the FFT translation of real2recip_impl
///
/// Input Parameters
/// @param dev - which device this function runs on
Expand Down
2 changes: 1 addition & 1 deletion source/source_basis/module_pw/module_fft/fft_dsp.cpp
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
#include "fft_dsp.h"

#include "source_base/global_variable.h"

#include "source_base/tool_quit.h"
#include <iostream>
#include <string.h>
#include <vector>
Expand Down
10 changes: 5 additions & 5 deletions source/source_basis/module_pw/pw_basis.h
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Original file line number Diff line number Diff line change
Expand Up @@ -319,7 +319,7 @@ class PW_Basis
&& std::is_same<Device, base_device::DEVICE_CPU>::value,
int>::type
= 0>
void recip_to_real(TK* in, TR* out, const bool add = false, const typename GetTypeReal<TK>::type factor = 1.0) const
void recip2real_impl(TK* in, TR* out, const bool add = false, const typename GetTypeReal<TK>::type factor = 1.0) const
{
this->recip2real(in, out, add, factor);
};
Expand Down Expand Up @@ -350,7 +350,7 @@ class PW_Basis
&& std::is_same<Device, base_device::DEVICE_GPU>::value,
int>::type
= 0>
void recip_to_real(TK* in,
void recip2real_impl(TK* in,
TR* out,
const bool add = false,
const typename GetTypeReal<TK>::type factor = 1.0) const
Expand All @@ -361,7 +361,7 @@ class PW_Basis
// template <typename FPTYPE,
// typename Device,
// typename std::enable_if<!std::is_same<FPTYPE, typename GetTypeReal<FPTYPE>::type>::value, int>::type = 0>
// void recip_to_real(FPTYPE* in,
// void recip2real_impl(FPTYPE* in,
// FPTYPE* out,
// const bool add = false,
// const typename GetTypeReal<FPTYPE>::type factor = 1.0) const;
Expand Down Expand Up @@ -391,7 +391,7 @@ class PW_Basis
typename std::enable_if<!std::is_same<TK, typename GetTypeReal<TK>::type>::value
&& (std::is_same<TR, typename GetTypeReal<TK>::type>::value || std::is_same<TR, TK>::value)
&& std::is_same<Device, base_device::DEVICE_CPU>::value ,int>::type = 0>
void real_to_recip(TR* in,
void real2recip_impl(TR* in,
TK* out,
const bool add = false,
const typename GetTypeReal<TK>::type factor = 1.0) const
Expand All @@ -403,7 +403,7 @@ class PW_Basis
typename std::enable_if<!std::is_same<TK, typename GetTypeReal<TK>::type>::value
&& (std::is_same<TR, typename GetTypeReal<TK>::type>::value || std::is_same<TR, TK>::value)
&& std::is_same<Device, base_device::DEVICE_GPU>::value ,int>::type = 0>
void real_to_recip(TR* in,
void real2recip_impl(TR* in,
TK* out,
const bool add = false,
const typename GetTypeReal<TK>::type factor = 1.0) const
Expand Down
12 changes: 6 additions & 6 deletions source/source_basis/module_pw/pw_basis_k.h
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Original file line number Diff line number Diff line change
Expand Up @@ -162,14 +162,14 @@ class PW_Basis_K : public PW_Basis
#endif

template <typename FPTYPE, typename Device>
void real_to_recip(const Device* ctx,
void real2recip_impl(const Device* ctx,
const std::complex<FPTYPE>* in,
std::complex<FPTYPE>* out,
const int ik,
const bool add = false,
const FPTYPE factor = 1.0) const; // in:(nplane,nx*ny) ; out(nz, ns)
template <typename FPTYPE, typename Device>
void recip_to_real(const Device* ctx,
void recip2real_impl(const Device* ctx,
const std::complex<FPTYPE>* in,
std::complex<FPTYPE>* out,
const int ik,
Expand All @@ -180,7 +180,7 @@ class PW_Basis_K : public PW_Basis
template <typename TK,
typename Device,
typename std::enable_if<std::is_same<Device, base_device::DEVICE_CPU>::value, int>::type = 0>
void real_to_recip(const TK* in,
void real2recip_impl(const TK* in,
TK* out,
const int ik,
const bool add = false,
Expand All @@ -195,7 +195,7 @@ class PW_Basis_K : public PW_Basis
template <typename TK,
typename Device,
typename std::enable_if<std::is_same<Device, base_device::DEVICE_CPU>::value, int>::type = 0>
void recip_to_real(const TK* in,
void recip2real_impl(const TK* in,
TK* out,
const int ik,
const bool add = false,
Expand Down Expand Up @@ -225,7 +225,7 @@ class PW_Basis_K : public PW_Basis
template <typename FPTYPE,
typename Device,
typename std::enable_if<!std::is_same<Device, base_device::DEVICE_CPU>::value, int>::type = 0>
void real_to_recip(const FPTYPE* in,
void real2recip_impl(const FPTYPE* in,
FPTYPE* out,
const int ik,
const bool add = false,
Expand All @@ -237,7 +237,7 @@ class PW_Basis_K : public PW_Basis
template <typename TK,
typename Device,
typename std::enable_if<std::is_same<Device, base_device::DEVICE_GPU>::value, int>::type = 0>
void recip_to_real(const TK* in,
void recip2real_impl(const TK* in,
TK* out,
const int ik,
const bool add = false,
Expand Down
16 changes: 8 additions & 8 deletions source/source_basis/module_pw/pw_transform_gpu.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@ namespace ModulePW
template <typename FPTYPE>
void PW_Basis::real2recip_gpu(const FPTYPE* in, std::complex<FPTYPE>* out, const bool add, const FPTYPE factor) const
{
ModuleBase::timer::tick(this->classname, "real_to_recip gpu");
ModuleBase::timer::tick(this->classname, "real2recip_impl gpu");
assert(this->poolnproc == 1);
const size_t size = this->nrxx;
base_device::memory::cast_memory_op<std::complex<FPTYPE>, FPTYPE,base_device::DEVICE_GPU, base_device::DEVICE_GPU>()(
Expand All @@ -25,15 +25,15 @@ void PW_Basis::real2recip_gpu(const FPTYPE* in, std::complex<FPTYPE>* out, const
this->ig2ixyz_gpu,
this->fft_bundle.get_auxr_3d_data<FPTYPE>(),
out);
ModuleBase::timer::tick(this->classname, "real_to_recip gpu");
ModuleBase::timer::tick(this->classname, "real2recip_impl gpu");
}
template <typename FPTYPE>
void PW_Basis::real2recip_gpu(const std::complex<FPTYPE>* in,
std::complex<FPTYPE>* out,
const bool add,
const FPTYPE factor) const
{
ModuleBase::timer::tick(this->classname, "real_to_recip gpu");
ModuleBase::timer::tick(this->classname, "real2recip_impl gpu");
assert(this->poolnproc == 1);
base_device::memory::synchronize_memory_op<std::complex<FPTYPE>,
base_device::DEVICE_GPU,
Expand All @@ -50,13 +50,13 @@ void PW_Basis::real2recip_gpu(const std::complex<FPTYPE>* in,
this->ig2ixyz_gpu,
this->fft_bundle.get_auxr_3d_data<FPTYPE>(),
out);
ModuleBase::timer::tick(this->classname, "real_to_recip gpu");
ModuleBase::timer::tick(this->classname, "real2recip_impl gpu");
}

template <typename FPTYPE>
void PW_Basis::recip2real_gpu(const std::complex<FPTYPE>* in, FPTYPE* out, const bool add, const FPTYPE factor) const
{
ModuleBase::timer::tick(this->classname, "recip_to_real gpu");
ModuleBase::timer::tick(this->classname, "recip2real_impl gpu");
assert(this->poolnproc == 1);
// ModuleBase::GlobalFunc::ZEROS(fft_bundle.get_auxr_3d_data<FPTYPE>(), this->nxyz);
base_device::memory::set_memory_op<std::complex<FPTYPE>, base_device::DEVICE_GPU>()(
Expand All @@ -76,15 +76,15 @@ void PW_Basis::recip2real_gpu(const std::complex<FPTYPE>* in, FPTYPE* out, const
this->fft_bundle.get_auxr_3d_data<FPTYPE>(),
out);

ModuleBase::timer::tick(this->classname, "recip_to_real gpu");
ModuleBase::timer::tick(this->classname, "recip2real_impl gpu");
}
template <typename FPTYPE>
void PW_Basis::recip2real_gpu(const std::complex<FPTYPE>* in,
std::complex<FPTYPE>* out,
const bool add,
const FPTYPE factor) const
{
ModuleBase::timer::tick(this->classname, "recip_to_real gpu");
ModuleBase::timer::tick(this->classname, "recip2real_impl gpu");
assert(this->poolnproc == 1);
// ModuleBase::GlobalFunc::ZEROS(fft_bundle.get_auxr_3d_data<double>(), this->nxyz);
base_device::memory::set_memory_op<std::complex<FPTYPE>, base_device::DEVICE_GPU>()(
Expand All @@ -105,7 +105,7 @@ void PW_Basis::recip2real_gpu(const std::complex<FPTYPE>* in,
this->fft_bundle.get_auxr_3d_data<FPTYPE>(),
out);

ModuleBase::timer::tick(this->classname, "recip_to_real gpu");
ModuleBase::timer::tick(this->classname, "recip2real_impl gpu");
}
template void PW_Basis::real2recip_gpu<double>(const double* in,
std::complex<double>* out,
Expand Down
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