Merge branch 'develop' into refactor/lapack-headers

Cstandardlib · web-flow · commit 37362d03f34b · 2025-07-23T18:51:50.000+08:00
diff --git a/source/source_base/kernels/math_kernel_op.cpp b/source/source_base/kernels/math_kernel_op.cpp
@@ -1,4 +1,5 @@
 #include "source_base/kernels/math_kernel_op.h"
+#include "source_base/module_external/blas_connector.h"
 
 #include <iomanip>
 #include <iostream>
diff --git a/source/source_base/kernels/math_kernel_op.h b/source/source_base/kernels/math_kernel_op.h
@@ -5,7 +5,6 @@
 
 #include "source_base/macros.h"
 
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/parallel_reduce.h"
 
 #include "source_base/module_device/memory_op.h"
diff --git a/source/source_base/kernels/math_kernel_op_vec.cpp b/source/source_base/kernels/math_kernel_op_vec.cpp
@@ -1,4 +1,6 @@
 #include "source_base/kernels/math_kernel_op.h"
+#include "source_base/module_external/blas_connector.h"
+
 
 namespace ModuleBase
 {
diff --git a/source/source_base/module_grid/batch.cpp b/source/source_base/module_grid/batch.cpp
@@ -4,7 +4,6 @@
 #include <cassert>
 #include <iterator>
 
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/module_external/lapack_connector.h"
 
 namespace {
diff --git a/source/source_base/module_mixing/broyden_mixing.h b/source/source_base/module_mixing/broyden_mixing.h
@@ -54,6 +54,10 @@ class Broyden_Mixing : public Mixing
         this->address = nullptr;
     }
 
+    // explicitly introduce push_data version of the base class
+    // that is not overridden in this class
+    using Mixing::push_data;
+
     /**
      * @brief
      *
diff --git a/source/source_base/module_mixing/plain_mixing.h b/source/source_base/module_mixing/plain_mixing.h
@@ -30,6 +30,10 @@ class Plain_Mixing : public Mixing
         return;
     }
 
+    // explicitly introduce push_data version of the base class
+    // that is not overridden in this class
+    using Mixing::push_data;
+
     /**
      * @brief
      *
diff --git a/source/source_hsolver/diago_bpcg.cpp b/source/source_hsolver/diago_bpcg.cpp
@@ -1,7 +1,6 @@
 #include "source_hsolver/diago_bpcg.h"
 
 #include "diago_iter_assist.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/global_function.h"
 #include "source_base/kernels/math_kernel_op.h"
 #include "source_base/parallel_comm.h" // different MPI worlds
diff --git a/source/source_hsolver/diago_iter_assist.cpp b/source/source_hsolver/diago_iter_assist.cpp
@@ -1,6 +1,5 @@
 #include "diago_iter_assist.h"
 #include "source_io/module_parameter/parameter.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/complexmatrix.h"
 #include "source_base/constants.h"
 #include "source_base/global_variable.h"
diff --git a/source/source_hsolver/test/diago_elpa_utils.h b/source/source_hsolver/test/diago_elpa_utils.h
@@ -1,6 +1,5 @@
 #include "source_base/module_external/blacs_connector.h"
 #include "source_base/module_external/lapack_connector.h"
-#include "source_base/module_external/scalapack_connector.h"
 #include "mpi.h"
 
 #include <complex>
diff --git a/source/source_hsolver/test/diago_lcao_cusolver_test.cpp b/source/source_hsolver/test/diago_lcao_cusolver_test.cpp
@@ -14,6 +14,7 @@
 #ifdef __CUDA
 #include "source_hsolver/diago_cusolver.h"
 #endif
+#include "source_base/module_external/scalapack_connector.h"
 
 #define PASSTHRESHOLD 1e-10
 #define DETAILINFO false
diff --git a/source/source_hsolver/test/diago_lcao_test.cpp b/source/source_hsolver/test/diago_lcao_test.cpp
@@ -11,6 +11,7 @@
 #ifdef __ELPA
 #include "source_hsolver/diago_elpa.h"
 #endif
+#include "source_base/module_external/scalapack_connector.h"
 
 #define PASSTHRESHOLD 1e-10
 #define DETAILINFO false
diff --git a/source/source_io/write_vxc_r.hpp b/source/source_io/write_vxc_r.hpp
@@ -1,7 +1,6 @@
 #ifndef __WRITE_VXC_R_H_
 #define __WRITE_VXC_R_H_
 #include "source_io/module_parameter/parameter.h"
-#include "source_base/module_external/scalapack_connector.h"
 #include "source_lcao/module_operator_lcao/op_dftu_lcao.h"
 #include "source_lcao/module_operator_lcao/veff_lcao.h"
 #include "source_lcao/spar_hsr.h"
diff --git a/source/source_lcao/module_deltaspin/cal_mw.cpp b/source/source_lcao/module_deltaspin/cal_mw.cpp
@@ -2,7 +2,6 @@
 
 #include "source_base/matrix.h"
 #include "source_base/name_angular.h"
-#include "source_base/module_external/scalapack_connector.h"
 #include "source_base/tool_title.h"
 #include "source_base/timer.h"
 #include "source_pw/module_pwdft/onsite_projector.h"
diff --git a/source/source_lcao/module_dftu/dftu.cpp b/source/source_lcao/module_dftu/dftu.cpp
@@ -5,7 +5,6 @@
 #include "source_base/global_function.h"
 #include "source_base/inverse_matrix.h"
 #include "source_base/memory.h"
-#include "source_base/module_external/scalapack_connector.h"
 #include "source_base/timer.h"
 #include "source_estate/magnetism.h"
 #include "source_estate/module_charge/charge.h"
diff --git a/source/source_lcao/module_gint/gint_gamma_vl.cpp b/source/source_lcao/module_gint/gint_gamma_vl.cpp
@@ -4,7 +4,6 @@
 #include "gint_gamma.h"
 #include "gint_tools.h"
 #include "grid_technique.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/memory.h"
 #include "source_base/timer.h"
 #include "source_basis/module_ao/ORB_read.h"
diff --git a/source/source_lcao/module_gint/gint_rho_old.cpp b/source/source_lcao/module_gint/gint_rho_old.cpp
@@ -1,7 +1,6 @@
 #include "gint_k.h"
 #include "gint_tools.h"
 #include "grid_technique.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/global_function.h"
 #include "source_base/global_variable.h"
 #include "source_base/timer.h"
diff --git a/source/source_lcao/module_gint/gint_vl_old.cpp b/source/source_lcao/module_gint/gint_vl_old.cpp
@@ -5,7 +5,6 @@
 #include "grid_technique.h"
 #include "source_base/ylm.h"
 #include "source_pw/module_pwdft/global.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/timer.h"
 #include "source_base/array_pool.h"
 #include "source_base/vector3.h"
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl.cpp
@@ -1,4 +1,3 @@
-#include "source_base/module_external/blas_connector.h"
 #include "gint_common.h"
 #include "gint_vl.h"
 #include "phi_operator.h"
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga.cpp
@@ -1,4 +1,3 @@
-#include "source_base/module_external/blas_connector.h"
 #include "gint_common.h"
 #include "gint_vl_metagga.h"
 #include "phi_operator.h"
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp
@@ -1,6 +1,5 @@
 #include "source_base/global_function.h"
 #include "source_lcao/module_hcontainer/hcontainer.h"
-#include "source_base/module_external/blas_connector.h"
 #include "gint_common.h"
 #include "gint_vl_metagga_nspin4.h"
 #include "phi_operator.h"
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp
@@ -1,6 +1,5 @@
 #include "source_base/global_function.h"
 #include "source_lcao/module_hcontainer/hcontainer.h"
-#include "source_base/module_external/blas_connector.h"
 #include "gint_common.h"
 #include "gint_vl_nspin4.h"
 #include "phi_operator.h"
diff --git a/source/source_lcao/module_gint/test/test_sph.cu b/source/source_lcao/module_gint/test/test_sph.cu
@@ -3,7 +3,6 @@
 
 #include "float.h"
 #include "cuda_runtime.h"
-#include "device_functions.h"
 #include "device_launch_parameters.h"
 #include "gtest/gtest.h"
 #include "source_lcao/module_hcontainer/hcontainer.h"
diff --git a/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.cpp b/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.cpp
@@ -1,7 +1,6 @@
 #include "operator_lr_hxc.h"
 #include <vector>
 #include "source_io/module_parameter/parameter.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/timer.h"
 #include "source_lcao/module_lr/utils/lr_util.h"
 #include "source_lcao/module_lr/utils/lr_util_hcontainer.h"
diff --git a/source/source_lcao/module_operator_lcao/dspin_lcao.cpp b/source/source_lcao/module_operator_lcao/dspin_lcao.cpp
@@ -1,6 +1,5 @@
 #include "dspin_lcao.h"
 #include "source_lcao/module_deltaspin/spin_constrain.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/timer.h"
 #include "source_base/memory.h"
 #include "source_base/tool_title.h"
diff --git a/source/source_lcao/module_rdmft/rdmft_tools.cpp b/source/source_lcao/module_rdmft/rdmft_tools.cpp
@@ -180,6 +180,9 @@ double occNum_func(const double eta, const int symbol, const std::string XC_func
     } else if ( symbol==4 ) { return alpha*std::pow(eta, alpha-1.0);
     } else if ( symbol==5 ) { return 1.0;
     }
+
+    // default symbol = 0
+    return eta;
     
 }
 
diff --git a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_R.hpp b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_R.hpp
@@ -1,6 +1,5 @@
 #include "symmetry_rotation.h"
 #include "source_lcao/module_ri/RI_Util.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/timer.h"
 #include <array>
 #include <RI/global/Global_Func-2.h>
diff --git a/source/source_lcao/module_rt/evolve_psi.cpp b/source/source_lcao/module_rt/evolve_psi.cpp
@@ -7,7 +7,6 @@
 #include "solve_propagation.h"
 #include "source_base/module_container/ATen/kernels/blas.h"   // cuBLAS handle
 #include "source_base/module_container/ATen/kernels/lapack.h" // cuSOLVER handle
-#include "source_base/module_external/scalapack_connector.h"
 #include "source_esolver/esolver_ks_lcao_tddft.h" // use gatherMatrix
 #include "source_io/module_parameter/parameter.h"
 #include "source_lcao/hamilt_lcao.h"
diff --git a/source/source_lcao/module_rt/propagator.cpp b/source/source_lcao/module_rt/propagator.cpp
@@ -4,7 +4,6 @@
 #include "source_base/module_container/ATen/kernels/lapack.h"
 #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor)
 #include "source_base/module_device/memory_op.h"              // memory operations
-#include "source_base/module_external/scalapack_connector.h"
 #include "source_io/module_parameter/parameter.h"
 #include "source_base/global_function.h"
 
diff --git a/source/source_pw/module_pwdft/hamilt_pw.cpp b/source/source_pw/module_pwdft/hamilt_pw.cpp
@@ -1,7 +1,6 @@
 #include "hamilt_pw.h"
 
 #include "source_io/module_parameter/parameter.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/global_function.h"
 #include "source_base/global_variable.h"
 #include "source_pw/module_pwdft/global.h"
diff --git a/source/source_pw/module_pwdft/onsite_projector.cpp b/source/source_pw/module_pwdft/onsite_projector.cpp
@@ -7,7 +7,6 @@
 #include "source_pw/module_pwdft/onsite_projector.h"
 
 #include "source_base/projgen.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/kernels/math_kernel_op.h"
 #ifdef __MPI
 #include "source_base/parallel_reduce.h"
diff --git a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp b/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp
@@ -1,7 +1,6 @@
 #include "nonlocal_pw.h"
 
 #include "source_io/module_parameter/parameter.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/timer.h"
 #include "source_base/parallel_reduce.h"
 #include "source_base/tool_quit.h"
diff --git a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp b/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp
@@ -1,6 +1,5 @@
 #include "onsite_proj_pw.h"
 
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/timer.h"
 #include "source_base/parallel_reduce.h"
 #include "source_base/tool_quit.h"
diff --git a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp b/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp
@@ -1,12 +1,13 @@
 #include "source_base/constants.h"
 #include "source_base/global_variable.h"
+#include "source_base/parallel_common.h"
 #include "source_base/parallel_reduce.h"
 #include "source_base/module_external/lapack_connector.h"
 #include "source_base/timer.h"
+#include "source_base/tool_quit.h"
 #include "source_cell/klist.h"
 #include "source_hamilt/operator.h"
 #include "source_psi/psi.h"
-#include "source_base/tool_quit.h"
 
 #include <cmath>
 #include <complex>
@@ -55,7 +56,11 @@ OperatorEXXPW<T, Device>::OperatorEXXPW(const int* isk_in,
     : isk(isk_in), wfcpw(wfcpw_in), rhopw(rhopw_in), kv(kv_in), ucell(ucell)
 {
     gamma_extrapolation = PARAM.inp.exx_gamma_extrapolation;
-    if (!kv_in->get_is_mp())
+    bool is_mp = kv_in->get_is_mp();
+#ifdef __MPI
+    Parallel_Common::bcast_bool(is_mp);
+#endif
+    if (!is_mp)
     {
         gamma_extrapolation = false;
     }
diff --git a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h b/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h
@@ -2,7 +2,6 @@
 #define OPEXXPW_H
 
 #include "operator_pw.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/kernels/math_kernel_op.h"
 #include "source_base/macros.h"
 #include "source_base/matrix.h"
diff --git a/source/source_pw/module_stodft/sto_che.cpp b/source/source_pw/module_stodft/sto_che.cpp
@@ -1,5 +1,4 @@
 #include "sto_che.h"
-#include "source_base/module_external/blas_connector.h"
 #include "source_base/module_device/device.h"
 #include "source_base/kernels/math_kernel_op.h"
 #include "source_base/module_container/ATen/kernels/blas.h"

Original file line number	Diff line number	Diff line change
`@@ -1,4 +1,5 @@`
`1`	`1`	`#include "source_base/kernels/math_kernel_op.h"`
	`2`	`+#include "source_base/module_external/blas_connector.h"`
`2`	`3`
`3`	`4`	`#include <iomanip>`
`4`	`5`	`#include <iostream>`
Original file line number	Diff line number	Diff line change
`@@ -1,4 +1,6 @@`
`1`	`1`	`#include "source_base/kernels/math_kernel_op.h"`
	`2`	`+#include "source_base/module_external/blas_connector.h"`
	`3`	`+`
`2`	`4`
`3`	`5`	`namespace ModuleBase`
`4`	`6`	`{`
Original file line number	Diff line number	Diff line change
`@@ -54,6 +54,10 @@ class Broyden_Mixing : public Mixing`
`54`	`54`	`this->address = nullptr;`
`55`	`55`	`}`
`56`	`56`
	`57`	`+ // explicitly introduce push_data version of the base class`
	`58`	`+ // that is not overridden in this class`
	`59`	`+ using Mixing::push_data;`
	`60`	`+`
`57`	`61`	`/**`
`58`	`62`	`* @brief`
`59`	`63`	`*`
Original file line number	Diff line number	Diff line change
`@@ -30,6 +30,10 @@ class Plain_Mixing : public Mixing`
`30`	`30`	`return;`
`31`	`31`	`}`
`32`	`32`
	`33`	`+ // explicitly introduce push_data version of the base class`
	`34`	`+ // that is not overridden in this class`
	`35`	`+ using Mixing::push_data;`
	`36`	`+`
`33`	`37`	`/**`
`34`	`38`	`* @brief`
`35`	`39`	`*`