[Refactor] Move module_fft to source_base (#6508)

Critsium-xy · web-flow · commit 07658be3405d · 2025-09-17T10:17:03.000+08:00
* Move module_fft to source_base

* Fix test build error

* Rename namespace

* Fix CUDA test error

* Fix CUDA test bug * 2

* Finally fix CUDA test error

* Finally fix fix test error
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -29,7 +29,7 @@ VPATH=./src_global:\
 ./source_base/module_mixing:\
 ./source_md:\
 ./source_basis/module_pw:\
-./source_basis/module_pw/module_fft:\
+./source_base/module_fft:\
 ./source_esolver:\
 ./source_hsolver:\
 ./source_hsolver/kernels:\
diff --git a/source/source_base/kernels/dsp/dsp_connector.cpp b/source/source_base/kernels/dsp/dsp_connector.cpp
@@ -290,7 +290,8 @@ void zgemm_mth_(const char* transa,
                      c,
                      *ldc,
                      cluster_id);
-
+    free_ht(alp);
+    free_ht(bet);
 } // zgemm that needn't malloc_ht or free_ht
 
 void cgemm_mth_(const char* transa,
diff --git a/source/source_base/module_fft/fft_base.h b/source/source_base/module_fft/fft_base.h
@@ -2,7 +2,7 @@
 #define FFT_BASE_H
 
 #include <complex>
-namespace ModulePW
+namespace ModuleBase
 {
 template <typename FPTYPE>
 class FFT_BASE
@@ -160,5 +160,5 @@ template FFT_BASE<float>::FFT_BASE();
 template FFT_BASE<double>::FFT_BASE();
 template FFT_BASE<float>::~FFT_BASE();
 template FFT_BASE<double>::~FFT_BASE();
-} // namespace ModulePW
+} // namespace ModuleBase
 #endif // FFT_BASE_H
diff --git a/source/source_base/module_fft/fft_bundle.cpp b/source/source_base/module_fft/fft_bundle.cpp
@@ -19,7 +19,7 @@ std::unique_ptr<FFT_BASE> make_unique(Args&&... args)
 {
     return std::unique_ptr<FFT_BASE>(new FFT_BASE(std::forward<Args>(args)...));
 }
-namespace ModulePW
+namespace ModuleBase
 {
 FFT_Bundle::~FFT_Bundle()
 {
@@ -296,4 +296,4 @@ std::complex<double>* FFT_Bundle::get_auxr_3d_data() const
 {
     return fft_double->get_auxr_3d_data();
 }
-} // namespace ModulePW
+} // namespace ModuleBase
diff --git a/source/source_base/module_fft/fft_bundle.h b/source/source_base/module_fft/fft_bundle.h
@@ -5,7 +5,7 @@
 #include "fft_cpu.h"
 
 #include <memory>
-namespace ModulePW
+namespace ModuleBase
 {
 class FFT_Bundle
 {
@@ -216,5 +216,5 @@ struct FFT_Guard
       }
   };
 
-} // namespace ModulePW
+} // namespace ModuleBase
 #endif // FFT_H
diff --git a/source/source_base/module_fft/fft_cpu.cpp b/source/source_base/module_fft/fft_cpu.cpp
@@ -1,6 +1,6 @@
 #include "fft_cpu.h"
 #include "fftw3.h"
-namespace ModulePW
+namespace ModuleBase
 {
 
 template <typename FPTYPE>
diff --git a/source/source_base/module_fft/fft_cpu.h b/source/source_base/module_fft/fft_cpu.h
@@ -3,7 +3,7 @@
 
 #include "fft_base.h"
 #include "fftw3.h"
-namespace ModulePW
+namespace ModuleBase
 {
 template <typename FPTYPE>
 class FFT_CPU : public FFT_BASE<FPTYPE>
diff --git a/source/source_base/module_fft/fft_cpu_float.cpp b/source/source_base/module_fft/fft_cpu_float.cpp
@@ -1,6 +1,6 @@
 #include "fft_cpu.h"
 
-namespace ModulePW
+namespace ModuleBase
 {
 template <>
 void FFT_CPU<float>::setupFFT()
diff --git a/source/source_base/module_fft/fft_cuda.cpp b/source/source_base/module_fft/fft_cuda.cpp
@@ -3,7 +3,7 @@
 #include "source_base/module_device/memory_op.h"
 #include "source_pw/module_pwdft/global.h"
 
-namespace ModulePW
+namespace ModuleBase
 {
 template <typename FPTYPE>
 void FFT_CUDA<FPTYPE>::initfft(int nx_in, int ny_in, int nz_in)
@@ -111,4 +111,4 @@ template FFT_CUDA<float>::FFT_CUDA();
 template FFT_CUDA<float>::~FFT_CUDA();
 template FFT_CUDA<double>::FFT_CUDA();
 template FFT_CUDA<double>::~FFT_CUDA();
-} // namespace ModulePW
+} // namespace ModuleBase
diff --git a/source/source_base/module_fft/fft_cuda.h b/source/source_base/module_fft/fft_cuda.h
@@ -4,7 +4,7 @@
 #include "fft_base.h"
 #include "cufft.h"
 #include "cuda_runtime.h"
-namespace ModulePW
+namespace ModuleBase
 {
 template <typename FPTYPE>
 class FFT_CUDA : public FFT_BASE<FPTYPE>
@@ -63,5 +63,5 @@ class FFT_CUDA : public FFT_BASE<FPTYPE>
 
 };
 
-} // namespace ModulePW
+} // namespace ModuleBase
 #endif
diff --git a/source/source_base/module_fft/fft_dsp.cpp b/source/source_base/module_fft/fft_dsp.cpp
@@ -5,7 +5,7 @@
 #include <iostream>
 #include <string.h>
 #include <vector>
-namespace ModulePW
+namespace ModuleBase
 {
 template <>
 void FFT_DSP<double>::initfft(int nx_in, int ny_in, int nz_in)
@@ -124,4 +124,4 @@ template FFT_DSP<float>::FFT_DSP();
 template FFT_DSP<float>::~FFT_DSP();
 template FFT_DSP<double>::FFT_DSP();
 template FFT_DSP<double>::~FFT_DSP();
-} // namespace ModulePW
+} // namespace ModuleBase
diff --git a/source/source_base/module_fft/fft_dsp.h b/source/source_base/module_fft/fft_dsp.h
@@ -10,7 +10,7 @@
 #include "mtfft.h"
 #include "fftw3.h"
 
-namespace ModulePW
+namespace ModuleBase
 {
     
 template <typename FPTYPE>
@@ -84,5 +84,5 @@ class FFT_DSP : public FFT_BASE<FPTYPE>
         std::complex<double>* z_auxr_3d = nullptr; // fft space
 
 };
-} // namespace ModulePW
+} // namespace ModuleBase
 #endif
diff --git a/source/source_base/module_fft/fft_dsp_float.cpp b/source/source_base/module_fft/fft_dsp_float.cpp
@@ -1,5 +1,5 @@
 #include "fft_dsp.h"
-namespace ModulePW
+namespace ModuleBase
 {
     
 template<>
diff --git a/source/source_base/module_fft/fft_rocm.cpp b/source/source_base/module_fft/fft_rocm.cpp
@@ -1,7 +1,7 @@
 #include "fft_rocm.h"
 #include "source_base/module_device/memory_op.h"
 #include "source_pw/module_pwdft/global.h"
-namespace ModulePW
+namespace ModuleBase
 {
 template <typename FPTYPE>
 void FFT_ROCM<FPTYPE>::initfft(int nx_in, 
@@ -107,4 +107,4 @@ template FFT_ROCM<float>::FFT_ROCM();
 template FFT_ROCM<float>::~FFT_ROCM();
 template FFT_ROCM<double>::FFT_ROCM();
 template FFT_ROCM<double>::~FFT_ROCM();
-}// namespace ModulePW
+}// namespace ModuleBase
diff --git a/source/source_base/module_fft/fft_rocm.h b/source/source_base/module_fft/fft_rocm.h
@@ -5,7 +5,7 @@
 #include "fft_base.h"
 #include <hipfft/hipfft.h>
 #include <hip/hip_runtime.h>
-namespace ModulePW
+namespace ModuleBase
 {
 template <typename FPTYPE>
 class FFT_ROCM : public FFT_BASE<FPTYPE>
@@ -59,5 +59,5 @@ class FFT_ROCM : public FFT_BASE<FPTYPE>
         mutable std::complex<double>* z_auxr_3d = nullptr; // fft space
 
 };
-}// namespace ModulePW
+}// namespace ModuleBase
 #endif
diff --git a/source/source_basis/module_pw/CMakeLists.txt b/source/source_basis/module_pw/CMakeLists.txt
@@ -1,22 +1,22 @@
 if (ENABLE_FLOAT_FFTW)
   list (APPEND FFT_SRC
-    module_fft/fft_cpu_float.cpp
+    ../../source_base/module_fft/fft_cpu_float.cpp
   )
 endif()
 if (USE_CUDA)
   list (APPEND FFT_SRC
-    module_fft/fft_cuda.cpp
+    ../../source_base/module_fft/fft_cuda.cpp
   )
 endif()
 if (USE_ROCM)
   list (APPEND FFT_SRC
-    module_fft/fft_rocm.cpp
+    ../../source_base/module_fft/fft_rocm.cpp
   )
 endif()
 if (USE_DSP)
   list (APPEND FFT_SRC
-      module_fft/fft_dsp.cpp
-      module_fft/fft_dsp_float.cpp
+      ../../source_base/module_fft/fft_dsp.cpp
+      ../../source_base/module_fft/fft_dsp_float.cpp
       pw_transform_k_dsp.cpp)
 endif()
 
@@ -32,8 +32,8 @@ list(APPEND objects
     pw_transform.cpp
     pw_transform_gpu.cpp
     pw_transform_k.cpp
-    module_fft/fft_bundle.cpp
-    module_fft/fft_cpu.cpp
+    ../../source_base/module_fft/fft_bundle.cpp
+    ../../source_base/module_fft/fft_cpu.cpp
     ${FFT_SRC}
 )
 
diff --git a/source/source_basis/module_pw/pw_basis.h b/source/source_basis/module_pw/pw_basis.h
@@ -7,7 +7,7 @@
 #include "source_base/matrix3.h"
 #include "source_base/vector3.h"
 #include <complex>
-#include "module_fft/fft_bundle.h"
+#include "source_base/module_fft/fft_bundle.h"
 #include <cstring>
 #ifdef __MPI
 #include "mpi.h"
@@ -245,7 +245,7 @@ class PW_Basis
     int nmaxgr = 0;  // Gamma_only: max between npw and (nrxx+1)/2, others: max between npw and nrxx
                      // Thus std::complex<double>[nmaxgr] is able to contain either reciprocal or real data
     // FFT ft;
-    FFT_Bundle fft_bundle;
+    ModuleBase::FFT_Bundle fft_bundle;
     //The position of pointer in and out can be equal(in-place transform) or different(out-of-place transform).
     
     template <typename FPTYPE>
diff --git a/source/source_basis/module_pw/pw_transform.cpp b/source/source_basis/module_pw/pw_transform.cpp
@@ -1,7 +1,7 @@
 #include "source_base/global_function.h"
 #include "source_base/timer.h"
 #include "source_basis/module_pw/kernels/pw_op.h"
-#include "module_fft/fft_bundle.h"
+#include "source_base/module_fft/fft_bundle.h"
 #include "pw_basis.h"
 #include "pw_gatherscatter.h"
 
diff --git a/source/source_basis/module_pw/test_serial/CMakeLists.txt b/source/source_basis/module_pw/test_serial/CMakeLists.txt
@@ -9,8 +9,8 @@ remove_definitions(-D__MLALGO)
 add_library(
     planewave_serial
     OBJECT
-    ../module_fft/fft_bundle.cpp
-    ../module_fft/fft_cpu.cpp
+    ../../../source_base/module_fft/fft_bundle.cpp
+    ../../../source_base/module_fft/fft_cpu.cpp
     ../pw_basis.cpp
     ../pw_basis_k.cpp
     ../pw_basis_sup.cpp
diff --git a/source/source_estate/test/CMakeLists.txt b/source/source_estate/test/CMakeLists.txt
@@ -45,6 +45,7 @@ AddTest(
   TARGET elecstate_base
   LIBS parameter  ${math_libs} base device 
   SOURCES elecstate_base_test.cpp ../elecstate.cpp  ../elecstate_tools.cpp ../occupy.cpp ../../source_psi/psi.cpp
+  ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp
 )
 
 AddTest(
@@ -97,7 +98,7 @@ AddTest(
   TARGET charge_extra
   LIBS parameter  ${math_libs} base device cell_info 
   SOURCES charge_extra_test.cpp ../module_charge/charge_extra.cpp ../../source_io/read_cube.cpp ../../source_io/write_cube.cpp
-  ../../source_io/output.cpp
+  ../../source_io/output.cpp ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp
 )
 
 endif()
diff --git a/source/source_estate/test/charge_extra_test.cpp b/source/source_estate/test/charge_extra_test.cpp
@@ -5,6 +5,7 @@
 #include "source_io/module_parameter/parameter.h"
 #include "source_estate/module_charge/charge_extra.h"
 #include "prepare_unitcell.h"
+#include "source_base/module_fft/fft_bundle.h"
 #undef private
 #undef protected
 // mock functions for UnitCell
@@ -66,7 +67,6 @@ PW_Basis::PW_Basis()
 PW_Basis::~PW_Basis()
 {
 }
-FFT_Bundle::~FFT_Bundle(){};
 void PW_Basis::initgrids(const double lat0_in, const ModuleBase::Matrix3 latvec_in, const double gridecut)
 {
 }
diff --git a/source/source_estate/test/elecstate_base_test.cpp b/source/source_estate/test/elecstate_base_test.cpp
@@ -7,6 +7,7 @@
 #include "source_estate/elecstate_tools.h"
 #include "source_estate/occupy.h"
 #include "source_io/module_parameter/parameter.h"
+#include "source_base/module_fft/fft_bundle.h"
 #undef protected
 #undef private
 
@@ -63,7 +64,6 @@ ModulePW::PW_Basis::~PW_Basis()
 ModulePW::PW_Basis_Sup::~PW_Basis_Sup()
 {
 }
-ModulePW::FFT_Bundle::~FFT_Bundle() {};
 void ModulePW::PW_Basis::initgrids(double, ModuleBase::Matrix3, double)
 {
 }
diff --git a/source/source_hamilt/module_xc/test/CMakeLists.txt b/source/source_hamilt/module_xc/test/CMakeLists.txt
@@ -20,10 +20,10 @@ AddTest(
 )
 
 if (USE_CUDA)
-list(APPEND FFT_SRC ../../../source_basis/module_pw/module_fft/fft_cuda.cpp)
+list(APPEND FFT_SRC ../../../source_base/module_fft/fft_cuda.cpp)
 endif()
 if (USE_ROCM)
-list(APPEND FFT_SRC ../../../source_basis/module_pw/module_fft/fft_rocm.cpp)
+list(APPEND FFT_SRC ../../../source_base/module_fft/fft_rocm.cpp)
 endif()
 AddTest(
   TARGET XCTest_GRADCORR
@@ -41,8 +41,8 @@ AddTest(
     ../../../source_base/libm/branred.cpp
     ../../../source_base/libm/sincos.cpp
     ../../../source_base/module_external/blas_connector_base.cpp ../../../source_base/module_external/blas_connector_vector.cpp ../../../source_base/module_external/blas_connector_matrix.cpp
-    ../../../source_basis/module_pw/module_fft/fft_bundle.cpp
-    ../../../source_basis/module_pw/module_fft/fft_cpu.cpp
+    ../../../source_base/module_fft/fft_bundle.cpp
+    ../../../source_base/module_fft/fft_cpu.cpp
     ${FFT_SRC}
 )
 
@@ -79,7 +79,7 @@ AddTest(
     ../../../source_base/timer.cpp
     ../../../source_base/libm/branred.cpp
     ../../../source_base/libm/sincos.cpp
-    ../../../source_basis/module_pw/module_fft/fft_bundle.cpp
-    ../../../source_basis/module_pw/module_fft/fft_cpu.cpp
+    ../../../source_base/module_fft/fft_bundle.cpp
+    ../../../source_base/module_fft/fft_cpu.cpp
     ${FFT_SRC}
 )
diff --git a/source/source_hsolver/test/CMakeLists.txt b/source/source_hsolver/test/CMakeLists.txt
@@ -77,14 +77,14 @@ if (ENABLE_MPI)
     TARGET MODULE_HSOLVER_pw
     LIBS parameter  ${math_libs} psi device base container
     SOURCES test_hsolver_pw.cpp ../hsolver_pw.cpp ../hsolver_lcaopw.cpp ../diago_bpcg.cpp ../diago_dav_subspace.cpp ../diag_const_nums.cpp ../diago_iter_assist.cpp ../para_linear_transform.cpp
-    ../../source_estate/elecstate_tools.cpp ../../source_estate/occupy.cpp 
+    ../../source_estate/elecstate_tools.cpp ../../source_estate/occupy.cpp ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp
   )
 
   AddTest(
     TARGET MODULE_HSOLVER_sdft
     LIBS parameter  ${math_libs} psi device base container
     SOURCES test_hsolver_sdft.cpp ../hsolver_pw_sdft.cpp ../hsolver_pw.cpp ../diago_bpcg.cpp ../diago_dav_subspace.cpp ../diag_const_nums.cpp ../diago_iter_assist.cpp ../para_linear_transform.cpp
-                ../../source_estate/elecstate_tools.cpp ../../source_estate/occupy.cpp 
+                ../../source_estate/elecstate_tools.cpp ../../source_estate/occupy.cpp ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp
     )
 
   if(ENABLE_LCAO)
diff --git a/source/source_hsolver/test/hsolver_pw_sup.h b/source/source_hsolver/test/hsolver_pw_sup.h
@@ -4,7 +4,6 @@ namespace ModulePW {
 
 PW_Basis::PW_Basis(){};
 PW_Basis::~PW_Basis(){};
-FFT_Bundle::~FFT_Bundle(){};
 void PW_Basis::initgrids(
     const double lat0_in, // unit length (unit in bohr)
     const ModuleBase::Matrix3

Original file line number	Diff line number	Diff line change
`@@ -19,7 +19,7 @@ std::unique_ptr<FFT_BASE> make_unique(Args&&... args)`
`19`	`19`	`{`
`20`	`20`	`return std::unique_ptr<FFT_BASE>(new FFT_BASE(std::forward<Args>(args)...));`
`21`	`21`	`}`
`22`		`-namespace ModulePW`
	`22`	`+namespace ModuleBase`
`23`	`23`	`{`
`24`	`24`	`FFT_Bundle::~FFT_Bundle()`
`25`	`25`	`{`
`@@ -296,4 +296,4 @@ std::complex<double>* FFT_Bundle::get_auxr_3d_data() const`
`296`	`296`	`{`
`297`	`297`	`return fft_double->get_auxr_3d_data();`
`298`	`298`	`}`
`299`		`-} // namespace ModulePW`
	`299`	`+} // namespace ModuleBase`
Original file line number	Diff line number	Diff line change
`@@ -5,7 +5,7 @@`
`5`	`5`	`#include "fft_cpu.h"`
`6`	`6`
`7`	`7`	`#include <memory>`
`8`		`-namespace ModulePW`
	`8`	`+namespace ModuleBase`
`9`	`9`	`{`
`10`	`10`	`class FFT_Bundle`
`11`	`11`	`{`
`@@ -216,5 +216,5 @@ struct FFT_Guard`
`216`	`216`	`}`
`217`	`217`	`};`
`218`	`218`
`219`		`-} // namespace ModulePW`
	`219`	`+} // namespace ModuleBase`
`220`	`220`	`#endif // FFT_H`
Original file line number	Diff line number	Diff line change
`@@ -1,6 +1,6 @@`
`1`	`1`	`#include "fft_cpu.h"`
`2`	`2`	`#include "fftw3.h"`
`3`		`-namespace ModulePW`
	`3`	`+namespace ModuleBase`
`4`	`4`	`{`
`5`	`5`
`6`	`6`	`template <typename FPTYPE>`
Original file line number	Diff line number	Diff line change
`@@ -3,7 +3,7 @@`
`3`	`3`
`4`	`4`	`#include "fft_base.h"`
`5`	`5`	`#include "fftw3.h"`
`6`		`-namespace ModulePW`
	`6`	`+namespace ModuleBase`
`7`	`7`	`{`
`8`	`8`	`template <typename FPTYPE>`
`9`	`9`	`class FFT_CPU : public FFT_BASE<FPTYPE>`