merge: 同步 origin/develop（#7980-#7984 测试去 access hack、#7975 EXX 提示等）

Author: Zanthoxylum

source/CMakeLists.txt

@@ -211,6 +211,16 @@ if(NOT MSVC)
   list(APPEND _abacus_linalg_libs m)
 endif()
 
+# The mtblas archives bundle their own OpenBLAS objects. They must come after
+# the standalone BLAS/LAPACK/ScaLAPACK above so that the linker resolves the
+# BLAS symbols from the standalone BLAS instead of the bundled copy.
+if(USE_DSP)
+  list(APPEND _abacus_linalg_libs
+    ${MTBLAS_FFT_DIR}/libmtblas/lib/libmtblas.a
+    ${MTBLAS_FFT_DIR}/libmtblas/lib/libmtblasdev.a
+    ${MTBLAS_FFT_DIR}/libmtblas/lib/libmtfft.a)
+endif()
+
 target_link_libraries(abacus_linalg_libs INTERFACE ${_abacus_linalg_libs})
 target_include_directories(abacus_linalg_libs INTERFACE ${_abacus_linalg_include_dirs})
 

source/Makefile.Objects

@@ -399,6 +399,7 @@ OBJS_DFPT=dfpt_hamilt_shift.o\
     dfpt_stern.o
 
 OBJS_HAMILT_LCAO=hamilt_lcao.o\
+    hamilt_lcao_factory.o\
     operator_lcao.o\
     ekinetic.o\
     ekinetic_fs.o\
@@ -746,8 +747,8 @@ OBJS_LCAO=evolve_elec.o\
       boundary_fix.o\
       upsi.o\
       force_stress_lcao.o\
-      force_lcao_gamma.o\
-      force_lcao_k.o\
+      force_stress_assemble.o\
+      force_stress_terms.o\
       stress_tools.o\
       edm.o\
       pulay_fs_center2.o\

source/source_base/CMakeLists.txt

@@ -89,10 +89,6 @@ add_library(
 )
 
 target_link_libraries(base PUBLIC container)
-if (USE_DSP)
-  target_link_libraries(base PUBLIC ${MTBLAS_FFT_DIR}/libmtblas/lib/libmtblas.a)
-  target_link_libraries(base PUBLIC ${MTBLAS_FFT_DIR}/libmtblas/lib/libmtblasdev.a)
-endif()
 add_subdirectory(module_container)
 
 if(ENABLE_COVERAGE)

source/source_base/mathzone.h

@@ -2,7 +2,9 @@
 #define MATHZONE_H
 
 #include "global_function.h"
+#include "matrix.h"
 #include "matrix3.h"
+#include "tool_quit.h"
 #include "vector3.h"
 #include "realarray.h"
 
@@ -171,9 +173,42 @@ class Mathzone
         proj.y = std::abs( latvec[1] * (latvec[2] ^ latvec[0]).normalize() );
         proj.z = std::abs( latvec[2] * (latvec[0] ^ latvec[1]).normalize() );
         return proj;
-    } 
+    }
 };
 
+/**
+ * @brief Remove the uniform net-force component in place (Newton's 3rd law).
+ *
+ * Subtract the per-component mean force so the total force sums to zero. This
+ * is a pure matrix operation, independent of symmetry. Shared by the PW and
+ * LCAO force paths. Not applied when an external field (gate/efield) is present.
+ *
+ * @param[in] nat number of atoms
+ * @param[in,out] force per-atom Cartesian forces, nat x 3, modified in place
+ */
+inline void remove_net_force(const int nat, ModuleBase::matrix& force)
+{
+    if (nat <= 0 || force.nr < nat || force.nc < 3)
+    {
+        ModuleBase::WARNING_QUIT("remove_net_force",
+                                 "nat must be positive and force must have at least nat x 3 elements");
+    }
+    for (int i = 0; i < 3; i++)
+    {
+        double sum = 0.0;
+        for (int iat = 0; iat < nat; iat++)
+        {
+            sum += force(iat, i);
+        }
+        const double compen = sum / nat;
+        for (int iat = 0; iat < nat; ++iat)
+        {
+            force(iat, i) -= compen;
+        }
+    }
+    return;
+}
+
 } // namespace ModuleBase
 
 #endif

source/source_base/memory_recorder.h

@@ -87,6 +87,13 @@ class Memory
         return total;
     }
 
+    /// @brief Whether the record tables are currently allocated. record()
+    ///        allocates them on first use and finish() releases them again.
+    static bool is_initialized(void)
+    {
+        return init_flag;
+    }
+
     static void finish(std::ofstream &ofs);
 
     /**

source/source_base/test/memory_test.cpp

@@ -25,9 +25,7 @@ namespace GlobalV
  *     - std::ofstream file
  */
 
-#define private public
 #include "../memory_recorder.h"
-#undef private
 
 class MemoryTest : public testing::Test
 {
@@ -141,14 +139,11 @@ TEST_F(MemoryTest, printall)
 
 TEST_F(MemoryTest, finish)
 {
-	*ModuleBase::Memory::name = "tmp_name";
-	*ModuleBase::Memory::class_name = "tmp_class_name";
-	*ModuleBase::Memory::consume = 100.0;
-	ModuleBase::Memory::init_flag = true;
 	ofs.open("tmp");
-	// total memory is an internal parameter and added inside the class Memory
+	// record() allocates the tables and adds the entry that finish() then prints
+	// and releases; total memory is an internal parameter added inside Memory
 	ModuleBase::Memory::record("Charge_Mixing","Rrho",1024*1024,"ModuleBase::Vector3<double>");
 	EXPECT_NO_THROW(ModuleBase::Memory::finish(ofs));
 	ofs.close();
-	EXPECT_FALSE(ModuleBase::Memory::init_flag);
+	EXPECT_FALSE(ModuleBase::Memory::is_initialized());
 }

source/source_basis/module_ao/orb_nonlocal.h

@@ -24,6 +24,11 @@ class Numerical_Nonlocal
 	Numerical_Nonlocal();
 	~Numerical_Nonlocal();
 
+	// This class owns the raw Proj array; copying it would alias the buffer
+	// and cause double free, so copy semantics are explicitly forbidden.
+	Numerical_Nonlocal(const Numerical_Nonlocal&) = delete;
+	Numerical_Nonlocal& operator=(const Numerical_Nonlocal&) = delete;
+
 	const int& getLmax() const { return this->lmax; }
 
    	const int& getType() const { return this->type; }

source/source_basis/module_pw/CMakeLists.txt

@@ -44,10 +44,8 @@ add_library(
 )
 
 if (USE_DSP)
-target_link_libraries(planewave  PRIVATE
-${MTBLAS_FFT_DIR}/libmtblas/lib/libmtfft.a)
-target_compile_definitions( planewave PUBLIC 
-FFT_DAT_DIR="${MTBLAS_FFT_DIR}/datfile/mt_fft_blas.dat") 
+target_compile_definitions( planewave PUBLIC
+FFT_DAT_DIR="${MTBLAS_FFT_DIR}/datfile/mt_fft_blas.dat")
 endif()
 if(ENABLE_COVERAGE)
   add_coverage(planewave)

source/source_cell/klist.h

@@ -120,6 +120,13 @@ class K_Vectors : public ModuleCell::ReciprocalGrid
         this->nkstot_nospin = value;
     }
 
+    /// @brief Set the spin multiplicity: 1 (no doubling, also for non-collinear
+    ///        nspin=4) or 2 (LSDA, k points split into up/down).
+    void set_spin_mult(int value)
+    {
+        this->spin_mult = value;
+    }
+
     bool get_is_mp() const
     {
         return is_mp;

source/source_cell/module_neighbor/sltk_grid_driver.h

@@ -166,6 +166,15 @@ class Grid_Driver : public Grid
         return adj_info.box[i];
     }
 
+    /**
+     * @brief Get the whole adjacent atom information.
+     * @return adjacent atom information
+     */
+    const AdjacentAtomInfo& getAdjacentInfo() const
+    {
+        return adj_info;
+    }
+
   private:
     mutable AdjacentAtomInfo adj_info; ///< adjacent atom information
     bool test_deconstructor;           ///< test deconstructor flag