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Refactor: Encapsulate the BLAS and LAPACK interfaces #6415

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Refactor: Encapsulate the BLAS and LAPACK interfaces #6415

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11ccff6
refactor blas and lapack connector
dzzz2001 Jul 21, 2025
78f6485
fix some compilation error
dzzz2001 Jul 22, 2025
25c752f
modify cmakelist
dzzz2001 Jul 21, 2025
933fc95
fix a bug
dzzz2001 Jul 22, 2025
4942cb3
update cmakelist
dzzz2001 Jul 25, 2025
cc6bd75
Merge branch 'develop' into blas
dzzz2001 Jul 25, 2025
bd6a612
Merge branch 'develop' into blas
dzzz2001 Jul 29, 2025
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10 changes: 9 additions & 1 deletion CMakeLists.txt
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Expand Up @@ -459,6 +459,14 @@ if(ENABLE_ASAN)
target_link_libraries(${ABACUS_BIN_NAME} -fsanitize=address)
endif()

add_library(math_connector OBJECT
${ABACUS_SOURCE_DIR}/source_base/module_external/blas_connector_base.cpp
${ABACUS_SOURCE_DIR}/source_base/module_external/blas_connector_l1.cpp
${ABACUS_SOURCE_DIR}/source_base/module_external/blas_connector_l2.cpp
${ABACUS_SOURCE_DIR}/source_base/module_external/blas_connector_l3.cpp
${ABACUS_SOURCE_DIR}/source_base/module_external/lapack_connector.cpp
)
list(APPEND math_libs math_connector)
if(DEFINED ENV{MKLROOT} AND NOT DEFINED MKLROOT)
set(MKLROOT "$ENV{MKLROOT}")
endif()
Expand All @@ -479,7 +487,7 @@ else()
find_package(FFTW3 REQUIRED)
find_package(Lapack REQUIRED)
include_directories(${FFTW3_INCLUDE_DIRS})
list(APPEND math_libs FFTW3::FFTW3 LAPACK::LAPACK BLAS::BLAS)
list(APPEND math_libs FFTW3::FFTW3 LAPACKE::LAPACKE BLAS::BLAS)
find_package(ScaLAPACK REQUIRED)
list(APPEND math_libs ScaLAPACK::ScaLAPACK)
if(USE_OPENMP)
Expand Down
25 changes: 20 additions & 5 deletions cmake/FindLapack.cmake
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Expand Up @@ -9,9 +9,24 @@ endif()
find_package(Blas REQUIRED)
find_package(LAPACK REQUIRED)

if(NOT TARGET LAPACK::LAPACK)
add_library(LAPACK::LAPACK UNKNOWN IMPORTED)
set_target_properties(LAPACK::LAPACK PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "${LAPACK_LIBRARIES}")
find_path(LAPACKE_INCLUDE_DIR
NAMES lapacke.h
PATHS ${LAPACK_DIR} ${LAPACKE_DIR} ${CMAKE_PREFIX_PATH}
PATH_SUFFIXES include include/lapacke
DOC "Path to LAPACKE include directory"
)
# find LAPACKE libraries
find_library(LAPACKE_LIBRARY
NAMES lapacke
PATHS ${LAPACK_DIR} ${LAPACK_LIBRARIES} ${CMAKE_PREFIX_PATH}
PATH_SUFFIXES lib lib64
DOC "Path to LAPACKE library"
)

if(NOT TARGET LAPACKE::LAPACKE)
add_library(LAPACKE::LAPACKE UNKNOWN IMPORTED)
set_target_properties(LAPACKE::LAPACKE PROPERTIES
INTERFACE_INCLUDE_DIRECTORIES "${LAPACKE_INCLUDE_DIR}"
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "${LAPACKE_LIBRARY}")
endif()
6 changes: 4 additions & 2 deletions source/Makefile.Objects
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Expand Up @@ -128,8 +128,10 @@ OBJS_MAIN=main.o\
OBJS_BASE=abfs-vector3_order.o\
assoc_laguerre.o\
blas_connector_base.o\
blas_connector_vector.o\
blas_connector_matrix.o\
blas_connector_l1.o\
blas_connector_l2.o\
blas_connector_l3.o\
lapack_connector.o\
complexarray.o\
complexmatrix.o\
clebsch_gordan_coeff.o\
Expand Down
3 changes: 0 additions & 3 deletions source/source_base/CMakeLists.txt
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Expand Up @@ -10,9 +10,6 @@ add_library(
base
OBJECT
assoc_laguerre.cpp
module_external/blas_connector_base.cpp
module_external/blas_connector_vector.cpp
module_external/blas_connector_matrix.cpp
clebsch_gordan_coeff.cpp
complexarray.cpp
complexmatrix.cpp
Expand Down
14 changes: 3 additions & 11 deletions source/source_base/cubic_spline.cpp
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@@ -1,4 +1,5 @@
#include "cubic_spline.h"
#include "source_base/module_external/lapack_connector.h"

#include <cassert>
#include <algorithm>
Expand All @@ -8,13 +9,6 @@

using ModuleBase::CubicSpline;

extern "C"
{
// solve a tridiagonal linear system
void dgtsv_(int* N, int* NRHS, double* DL, double* D, double* DU, double* B, int* LDB, int* INFO);
};


CubicSpline::BoundaryCondition::BoundaryCondition(BoundaryType type)
: type(type)
{
Expand Down Expand Up @@ -477,8 +471,7 @@ void CubicSpline::_build(

int nrhs = 1;
int ldb = n;
int info = 0;
dgtsv_(&n, &nrhs, l, d, u, dy, &ldb, &info);
LapackConnector::gtsv(LapackConnector::ColMajor, n, nrhs, l, d, u, dy, ldb);
}
}
}
Expand Down Expand Up @@ -552,9 +545,8 @@ void CubicSpline::_solve_cyctri(int n, double* d, double* u, double* l, double*
d[n - 1] -= l[n - 1] * alpha / beta;

int nrhs = 2;
int info = 0;
int ldb = n;
dgtsv_(&n, &nrhs, l, d, u, bp.data(), &ldb, &info);
LapackConnector::gtsv(LapackConnector::ColMajor, n, nrhs, l, d, u, bp.data(), ldb);

double fac = (beta * u[n - 1] * bp[0] + alpha * l[n - 1] * bp[n - 1])
/ (1. + beta * u[n - 1] * bp[n] + alpha * l[n - 1] * bp[2 * n - 1]);
Expand Down
67 changes: 33 additions & 34 deletions source/source_base/gather_math_lib_info.cpp
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Expand Up @@ -30,7 +30,7 @@ void zgemm_i(const char *transa,
GlobalV::ofs_info.unsetf(std::ios_base::floatfield);
GlobalV::ofs_info << "zgemm " << *transa << " " << *transb << " " << *m << " " << *n << " "
<< *k << " " << *alpha << " " << *lda << " " << *ldb << " " << *beta << " " << *ldc << std::endl;
zgemm_(transa, transb, m, n, k, alpha, a, lda, b, ldb, beta, c, ldc);
BlasConnector::gemm_cm(*transa, *transb, *m, *n, *k, *alpha, a, *lda, b, *ldb, *beta, c, *ldc);
}

void zaxpy_i(const int *N,
Expand All @@ -43,38 +43,37 @@ void zaxpy_i(const int *N,
// std::cout << "zaxpy " << *N << std::endl;
// alpha is a coefficient
// incX, incY is always 1
zaxpy_(N, alpha, X, incX, Y, incY);
BlasConnector::axpy(*N, *alpha, X, *incX, Y, *incY);
}

void zhegvx_i(const int *itype,
const char *jobz,
const char *range,
const char *uplo,
const int *n,
std::complex<double> *a,
const int *lda,
std::complex<double> *b,
const int *ldb,
const double *vl,
const double *vu,
const int *il,
const int *iu,
const double *abstol,
const int *m,
double *w,
std::complex<double> *z,
const int *ldz,
std::complex<double> *work,
const int *lwork,
double *rwork,
int *iwork,
int *ifail,
int *info)
{
GlobalV::ofs_info.unsetf(std::ios_base::floatfield);
GlobalV::ofs_info << "zhegvx " << *itype << " " << *jobz << " " << *range << " " << *uplo
<< " " << *n << " " << *lda << " " << *ldb << " " << *vl << " " << *vu << " " << *il << " " << *iu
<< " " << *abstol << " " << *m << " " << *lwork << " " << *info << std::endl;
zhegvx_(itype, jobz, range, uplo, n, a, lda, b, ldb, vl, vu, il, iu, abstol, m, w, z, ldz, work, lwork, rwork,
iwork, ifail, info);
}
// void zhegvx_i(const int *itype,
// const char *jobz,
// const char *range,
// const char *uplo,
// const int *n,
// std::complex<double> *a,
// const int *lda,
// std::complex<double> *b,
// const int *ldb,
// const double *vl,
// const double *vu,
// const int *il,
// const int *iu,
// const double *abstol,
// int *m,
// double *w,
// std::complex<double> *z,
// const int *ldz,
// std::complex<double> *work,
// const int *lwork,
// double *rwork,
// int *iwork,
// int *ifail,
// int *info)
// {
// GlobalV::ofs_info.unsetf(std::ios_base::floatfield);
// GlobalV::ofs_info << "zhegvx " << *itype << " " << *jobz << " " << *range << " " << *uplo
// << " " << *n << " " << *lda << " " << *ldb << " " << *vl << " " << *vu << " " << *il << " " << *iu
// << " " << *abstol << " " << *m << " " << *lwork << " " << *info << std::endl;
// LapackConnector::hegvx(LapackConnector::ColMajor, *itype, *jobz, *range, *uplo, *n, a, *lda, b, *ldb, *vl, *vu, *il, *iu, *abstol, m, w, z, *ldz, ifail);
// }
13 changes: 2 additions & 11 deletions source/source_base/global_function.h
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Expand Up @@ -182,21 +182,12 @@ inline void DCOPY(const T* a, T* b, const int& dim) {
}

template <typename T>
inline void COPYARRAY(const T* a, T* b, const long dim);

template <>
inline void COPYARRAY(const std::complex<double>* a, std::complex<double>* b, const long dim)
inline void COPYARRAY(const T* a, T* b, const long dim)
{
const int one = 1;
zcopy_(&dim, a, &one, b, &one);
BlasConnector::copy(dim, a, one, b, one);
}

template <>
inline void COPYARRAY(const double* a, double* b, const long dim)
{
const int one = 1;
dcopy_(&dim, a, &one, b, &one);
}

void BLOCK_HERE(const std::string& description);

Expand Down
35 changes: 4 additions & 31 deletions source/source_base/inverse_matrix.cpp
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Expand Up @@ -16,8 +16,6 @@ Inverse_Matrix_Complex::~Inverse_Matrix_Complex()
if(allocate)
{
delete[] e; //mohan fix bug 2012-04-02
delete[] work2;
delete[] rwork;
allocate=false;
}
}
Expand All @@ -28,23 +26,14 @@ void Inverse_Matrix_Complex::init(const int &dim_in)
if(allocate)
{
delete[] e; //mohan fix bug 2012-04-02
delete[] work2;
delete[] rwork;
allocate=false;
}

this->dim = dim_in;

assert(dim>0);
this->e = new double[dim];
this->lwork = 2*dim;

assert(lwork>0);
this->work2 = new std::complex<double>[lwork];

assert(3*dim-2>0);
this->rwork = new double[3*dim-2];
this->info = 0;
this->A.create(dim, dim);
this->EA.create(dim, dim);

Expand All @@ -59,7 +48,7 @@ void Inverse_Matrix_Complex::using_zheev( const ModuleBase::ComplexMatrix &Sin,
ModuleBase::timer::tick("Inverse","using_zheev");
this->A = Sin;

LapackConnector::zheev('V', 'U', dim, this->A, dim, e, work2, lwork, rwork, &info);
LapackConnector::heev(LapackConnector::RowMajor, 'V', 'U', dim, this->A.c, dim, e);

for(int i=0; i<dim; i++)
{
Expand All @@ -76,11 +65,8 @@ void Inverse_Matrix_Complex::using_zheev( const ModuleBase::ComplexMatrix &Sin,

void Inverse_Matrix_Real(const int dim, const double* in, double* out)
{
int info = 0;
int lda = dim;
int lwork = 64 * dim;
int* ipiv = new int[dim];
double* work = new double[lwork];
std::vector<int> ipiv(dim);

for (int i = 0; i < dim; i++)
{
Expand All @@ -90,20 +76,7 @@ void Inverse_Matrix_Real(const int dim, const double* in, double* out)
}
}

dgetrf_(&dim, &dim, out, &lda, ipiv, &info);
if (info != 0)
{
std::cout << "ERROR: LAPACK dgetrf error, info = " << info << std::endl;
exit(1);
}
dgetri_(&dim, out, &lda, ipiv, work, &lwork, &info);
if (info != 0)
{
std::cout << "ERROR: LAPACK dgetri error, info = " << info << std::endl;
exit(1);
}

delete[] ipiv;
delete[] work;
LapackConnector::getrf(LapackConnector::ColMajor, dim, dim, out, lda, ipiv.data());
LapackConnector::getri(LapackConnector::ColMajor, dim, out, lda, ipiv.data());
}
}
4 changes: 0 additions & 4 deletions source/source_base/inverse_matrix.h
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Expand Up @@ -22,10 +22,6 @@ class Inverse_Matrix_Complex
private:
int dim=0;
double *e=nullptr;
int lwork=0;
std::complex<double> *work2=nullptr;
double* rwork=nullptr;
int info=0;
bool allocate=false; //mohan add 2012-04-02

ModuleBase::ComplexMatrix EA;
Expand Down
2 changes: 1 addition & 1 deletion source/source_base/kernels/math_kernel_op.cpp
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Expand Up @@ -22,7 +22,7 @@ struct gemv_op<T, base_device::DEVICE_CPU>
T* Y,
const int& incy)
{
BlasConnector::gemv(trans, m, n, *alpha, A, lda, X, incx, *beta, Y, incy);
BlasConnector::gemv_cm(trans, m, n, *alpha, A, lda, X, incx, *beta, Y, incy);
}
};

Expand Down
34 changes: 18 additions & 16 deletions source/source_base/kernels/test/math_kernel_test.cpp
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Expand Up @@ -347,17 +347,18 @@ TEST_F(TestModuleHsolverMathKernel, gemv_op_cpu)
int inc = 1;
int row = 2;
int col = 3;
zgemv_(&trans,
&row,
&col,
&ModuleBase::ONE,
BlasConnector::gemv_cm(
trans,
row,
col,
ModuleBase::ONE,
A_gemv.data(),
&row,
row,
X_gemv.data(),
&inc,
&ModuleBase::ONE,
inc,
ModuleBase::ONE,
Y_test_gemv.data(),
&inc);
inc);
for (int i = 0; i < Y_gemv.size(); i++)
{
EXPECT_LT(fabs(Y_gemv[i].imag() - Y_test_gemv[i].imag()), 1e-12);
Expand Down Expand Up @@ -607,17 +608,18 @@ TEST_F(TestModuleHsolverMathKernel, gemv_op_gpu)
int inc = 1;
int row = 2;
int col = 3;
zgemv_(&trans,
&row,
&col,
&ModuleBase::ONE,
BlasConnector::gemv(
trans,
row,
col,
ModuleBase::ONE,
A_gemv.data(),
&row,
row,
X_gemv.data(),
&inc,
&ModuleBase::ONE,
inc,
ModuleBase::ONE,
Y_test_gemv.data(),
&inc);
inc);

for (int i = 0; i < Y_gemv.size(); i++)
{
Expand Down
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