[Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base

source/CMakeLists.txt

@@ -16,7 +16,7 @@ add_subdirectory(source_io)
 add_subdirectory(source_relax)
 add_subdirectory(source_lcao/module_ri)
 add_subdirectory(source_io/module_parameter)
-add_subdirectory(module_lr)
+add_subdirectory(source_lcao/module_lr)
 
 # add by jghan
 add_subdirectory(source_lcao/module_rdmft)

source/Makefile.Objects

@@ -20,6 +20,7 @@ VPATH=./src_global:\
 ./source_cell:\
 ./source_base:\
 ./source_base/kernels:\
+./source_base/module_external:\
 ./source_base/module_container/base/core:\
 ./source_base/module_container/ATen/core:\
 ./source_base/module_container/ATen/kernels:\
@@ -69,12 +70,12 @@ VPATH=./src_global:\
 ./src_ri:\
 ./source_lcao/module_ri:\
 ./source_io/module_parameter:\
-./module_lr:\
-./module_lr/ao_to_mo_transformer:\
-./module_lr/dm_trans:\
-./module_lr/operator_casida:\
-./module_lr/potentials:\
-./module_lr/utils:\
+./source_lcao/module_lr:\
+./source_lcao/module_lr/ao_to_mo_transformer:\
+./source_lcao/module_lr/dm_trans:\
+./source_lcao/module_lr/operator_casida:\
+./source_lcao/module_lr/potentials:\
+./source_lcao/module_lr/utils:\
 ./source_lcao/module_rdmft:\
 ./\
 

source/source_base/CMakeLists.txt

@@ -10,9 +10,9 @@ add_library(
     base
     OBJECT
     assoc_laguerre.cpp
-    blas_connector_base.cpp
-    blas_connector_vector.cpp
-    blas_connector_matrix.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

source/source_base/complexmatrix.cpp

@@ -7,7 +7,7 @@
 
 #ifdef __NORMAL
 #else
-#include "blas_connector.h"
+#include "module_external/blas_connector.h"
 #endif
 
 namespace ModuleBase

source/source_base/gather_math_lib_info.cpp

@@ -8,8 +8,8 @@ Results will output to OUT/math_info.log, see ModuleBase::Global_File::make_dir_
 
 #include <ostream>
 #undef GATHER_INFO
-#include "source_base/blas_connector.h"
-#include "source_base/lapack_connector.h"
+#include "source_base/module_external/blas_connector.h"
+#include "source_base/module_external/lapack_connector.h"
 
 #include <iostream>
 

source/source_base/global_function.h

@@ -1,7 +1,7 @@
 #ifndef GLOBAL_FUNCTION_H
 #define GLOBAL_FUNCTION_H
 
-#include "blas_connector.h"
+#include "module_external/blas_connector.h"
 #include "global_function-func_each_2.h" // Peize Lin add 2016-09-07
 #include "global_variable.h"
 #include "tool_check.h" // mohan add 2021-05-08

source/source_base/global_function_ddotreal.cpp

@@ -1,4 +1,4 @@
-#include "blas_connector.h"
+#include "module_external/blas_connector.h"
 #include "global_function.h"
 #include "source_base/parallel_reduce.h"
 

source/source_base/gram_schmidt_orth-inl.h

@@ -9,7 +9,7 @@
 #include "gram_schmidt_orth.h"
 
 #include "mathzone.h"
-#include "blas_connector.h"
+#include "module_external/blas_connector.h"
 #include "math_integral.h" // mohan add 2021-04-03
 namespace ModuleBase
 {

source/source_base/inverse_matrix.cpp

@@ -1,6 +1,6 @@
 #include "inverse_matrix.h"
 #include "tool_quit.h"
-#include "lapack_connector.h"
+#include "module_external/lapack_connector.h"
 #include "timer.h"
 #include "complexmatrix.h"
 

source/source_base/kernels/math_kernel_op.h

@@ -5,7 +5,7 @@
 
 #include "source_base/macros.h"
 
-#include "source_base/blas_connector.h"
+#include "source_base/module_external/blas_connector.h"
 #include "source_base/parallel_reduce.h"
 
 #include "source_base/module_device/memory_op.h"

source/source_base/kernels/test/math_kernel_test.cpp

@@ -1,4 +1,4 @@
-#include "source_base/blas_connector.h"
+#include "source_base/module_external/blas_connector.h"
 #include "source_base/constants.h"
 #include "source_base/module_device/memory_op.h"
 #include "source_base/kernels/math_kernel_op.h"

source/source_base/math_chebyshev.cpp

@@ -1,6 +1,6 @@
 #include "math_chebyshev.h"
 
-#include "blas_connector.h"
+#include "module_external/blas_connector.h"
 #include "constants.h"
 #include "global_function.h"
 #include "source_base/module_container/ATen/kernels/blas.h"

source/source_base/matrix.cpp

@@ -14,7 +14,7 @@
 
 #ifdef __NORMAL
 #else
-#include "blas_connector.h"
+#include "module_external/blas_connector.h"
 #endif
 
 //*********************************************************

source/source_base/blas_connector.h → source/source_base/module_external/blas_connector.h

@@ -3,7 +3,7 @@
 
 #include <complex>
 #include "source_base/module_device/types.h"
-#include "macros.h"
+#include "../macros.h"
 
 // These still need to be linked in the header file
 // Because quite a lot of code will directly use the original cblas kernels.

source/source_base/blas_connector_base.cpp → source/source_base/module_external/blas_connector_base.cpp

@@ -1,5 +1,5 @@
 #include "blas_connector.h"
-#include "macros.h"
+#include "../macros.h"
 
 #ifdef __CUDA
 #include <base/macros/macros.h>

source/source_base/blas_connector_matrix.cpp → source/source_base/module_external/blas_connector_matrix.cpp

@@ -1,5 +1,5 @@
 #include "blas_connector.h"
-#include "macros.h"
+#include "../macros.h"
 
 #ifdef __DSP
 #include "source_base/kernels/dsp/dsp_connector.h"

source/source_base/blas_connector_vector.cpp → source/source_base/module_external/blas_connector_vector.cpp

@@ -1,5 +1,5 @@
 #include "blas_connector.h"
-#include "macros.h"
+#include "../macros.h"
 
 #ifdef __DSP
 #include "source_base/kernels/dsp/dsp_connector.h"

source/source_base/lapack_connector.h → source/source_base/module_external/lapack_connector.h

@@ -5,9 +5,9 @@
 #include <stdexcept>
 #include <iostream>
 #include <cassert>
-#include "matrix.h"
-#include "complexmatrix.h"
-#include "global_function.h"
+#include "../matrix.h"
+#include "../complexmatrix.h"
+#include "../global_function.h"
 
 //Naming convention of lapack subroutines : ammxxx, where
 //"a" specifies the data type:

source/source_base/module_grid/batch.cpp

@@ -4,8 +4,8 @@
 #include <cassert>
 #include <iterator>
 
-#include "source_base/blas_connector.h"
-#include "source_base/lapack_connector.h"
+#include "source_base/module_external/blas_connector.h"
+#include "source_base/module_external/lapack_connector.h"
 
 namespace {
 

source/source_base/module_mixing/broyden_mixing.cpp

@@ -1,6 +1,6 @@
 #include "broyden_mixing.h"
 
-#include "source_base/lapack_connector.h"
+#include "source_base/module_external/lapack_connector.h"
 #include "source_base/memory.h"
 #include "source_base/module_container/base/third_party/blas.h"
 #include "source_base/timer.h"

source/source_base/module_mixing/pulay_mixing.cpp

@@ -1,6 +1,6 @@
 #include "pulay_mixing.h"
 
-#include "source_base/lapack_connector.h"
+#include "source_base/module_external/lapack_connector.h"
 #include "source_base/memory.h"
 #include "source_base/timer.h"
 #include "source_base/tool_title.h"

source/source_base/parallel_2d.cpp

@@ -1,6 +1,6 @@
 #include "parallel_2d.h"
 
-#include "source_base/scalapack_connector.h"
+#include "source_base/module_external/scalapack_connector.h"
 
 #include <cassert>
 #include <numeric>

source/source_base/parallel_2d.h

@@ -4,7 +4,7 @@
 #include <cstdint>
 #include <vector>
 
-#include "source_base/blacs_connector.h"
+#include "source_base/module_external/blacs_connector.h"
 
 /// @brief  This class packs the basic information of
 /// 2D-block-cyclic parallel distribution of an arbitrary matrix.

source/source_base/test/blas_connector_test.cpp

@@ -1,4 +1,4 @@
-#include "../blas_connector.h"
+#include "../module_external/blas_connector.h"
 #include "../module_device/memory_op.h"
 #include "gtest/gtest.h"
 

source/source_base/test/lapack_connector_test.cpp

@@ -1,4 +1,4 @@
-#include "../lapack_connector.h"
+#include "../module_external/lapack_connector.h"
 
 #include <cmath>
 #include <complex>

source/source_base/test_parallel/blacs_connector_test.cpp

@@ -1,6 +1,6 @@
 #ifdef __MPI
 
-#include "../blacs_connector.h"
+#include "../module_external/blacs_connector.h"
 #include <mpi.h>
 #include "gtest/gtest.h"
 

source/source_basis/module_ao/ORB_atomic_lm.cpp

@@ -1,7 +1,7 @@
 #include "ORB_atomic_lm.h"
 #include "source_base/sph_bessel_recursive.h"
 #include "source_io/module_parameter/parameter.h"
-#include "source_base/blas_connector.h"
+#include "source_base/module_external/blas_connector.h"
 #include "source_base/timer.h"
 #include "source_base/math_integral.h"
 #include "source_base/math_sphbes.h"

source/source_basis/module_ao/parallel_orbitals.cpp

@@ -1,7 +1,7 @@
 #include "parallel_orbitals.h"
 
-#include "source_base/blacs_connector.h"
-#include "source_base/scalapack_connector.h"
+#include "source_base/module_external/blacs_connector.h"
+#include "source_base/module_external/scalapack_connector.h"
 #include "source_base/global_function.h"
 
 Parallel_Orbitals::Parallel_Orbitals()

source/source_basis/module_ao/test/CMakeLists.txt

@@ -7,9 +7,9 @@ list(APPEND depend_files
   ../../../source_base/math_ylmreal.cpp
   ../../../source_base/ylm.cpp
   ../../../source_base/memory.cpp
-  ../../../source_base/blas_connector_base.cpp
-  ../../../source_base/blas_connector_vector.cpp
-  ../../../source_base/blas_connector_matrix.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_base/complexarray.cpp
   ../../../source_base/complexmatrix.cpp
   ../../../source_base/matrix.cpp

source/source_basis/module_pw/kernels/test/CMakeLists.txt

@@ -9,5 +9,5 @@ AddTest(
     ../../../../source_base/parallel_comm.cpp
     ../../../../source_base/complexmatrix.cpp ../../../../source_base/matrix.cpp ../../../../source_base/memory.cpp
     ../../../../source_base/libm/branred.cpp ../../../../source_base/libm/sincos.cpp
-    ../../../../source_base/blas_connector_base.cpp ../../../../source_base/blas_connector_vector.cpp ../../../../source_base/blas_connector_matrix.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/source_basis/module_pw/test/CMakeLists.txt

@@ -4,7 +4,7 @@ AddTest(
   LIBS parameter ${math_libs} planewave device 
   SOURCES ../../../source_base/matrix.cpp ../../../source_base/complexmatrix.cpp ../../../source_base/matrix3.cpp ../../../source_base/tool_quit.cpp
           ../../../source_base/mymath.cpp ../../../source_base/timer.cpp ../../../source_base/memory.cpp
-          ../../../source_base/blas_connector_base.cpp ../../../source_base/blas_connector_vector.cpp ../../../source_base/blas_connector_matrix.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_base/libm/branred.cpp ../../../source_base/libm/sincos.cpp 
           ../../../source_base/module_device/memory_op.cpp
           depend_mock.cpp pw_test.cpp test1-1-1.cpp test1-1-2.cpp test1-2.cpp test1-3.cpp test1-4.cpp  test1-5.cpp

source/source_esolver/esolver.cpp

@@ -10,10 +10,10 @@
 #include "esolver_ks_lcao.h"
 #include "esolver_ks_lcao_tddft.h"
 #include "esolver_ks_lcaopw.h"
-#include "module_lr/esolver_lrtd_lcao.h"
+#include "source_lcao/module_lr/esolver_lrtd_lcao.h"
 extern "C"
 {
-#include "source_base/blacs_connector.h"
+#include "source_base/module_external/blacs_connector.h"
 }
 #endif
 #include "esolver_dp.h"

source/source_esolver/esolver_ks_lcao_tddft.cpp

@@ -10,10 +10,10 @@
 #include "source_io/output_log.h"
 
 //--------------temporary----------------------------
-#include "source_base/blas_connector.h"
+#include "source_base/module_external/blas_connector.h"
 #include "source_base/global_function.h"
-#include "source_base/lapack_connector.h"
-#include "source_base/scalapack_connector.h"
+#include "source_base/module_external/lapack_connector.h"
+#include "source_base/module_external/scalapack_connector.h"
 #include "source_estate/module_charge/symmetry_rho.h"
 #include "source_estate/module_dm/cal_dm_psi.h"
 #include "source_estate/module_dm/cal_edm_tddft.h"

source/source_esolver/esolver_ks_lcao_tddft.h

@@ -2,7 +2,7 @@
 #define ESOLVER_KS_LCAO_TDDFT_H
 #include "esolver_ks.h"
 #include "esolver_ks_lcao.h"
-#include "source_base/scalapack_connector.h" // Cpxgemr2d
+#include "source_base/module_external/scalapack_connector.h" // Cpxgemr2d
 #include "source_lcao/record_adj.h"
 #include "source_psi/psi.h"
 #include "source_lcao/module_rt/velocity_op.h"

source/source_estate/math_tools.h

@@ -1,7 +1,7 @@
-#include "source_base/blas_connector.h"
+#include "source_base/module_external/blas_connector.h"
 #include "source_base/complexmatrix.h"
 #include "source_base/matrix.h"
-#include "source_base/scalapack_connector.h"
+#include "source_base/module_external/scalapack_connector.h"
 #include "source_psi/psi.h"
 #include "source_base/timer.h"
 

source/source_estate/module_dm/cal_dm_psi.cpp

@@ -1,8 +1,8 @@
 #include "cal_dm_psi.h"
 
 #include "source_io/module_parameter/parameter.h"
-#include "source_base/blas_connector.h"
-#include "source_base/scalapack_connector.h"
+#include "source_base/module_external/blas_connector.h"
+#include "source_base/module_external/scalapack_connector.h"
 #include "source_base/timer.h"
 #include "source_psi/psi.h"
 

source/source_estate/module_dm/cal_edm_tddft.cpp

@@ -1,7 +1,7 @@
 #include "cal_edm_tddft.h"
 
-#include "source_base/lapack_connector.h"
-#include "source_base/scalapack_connector.h"
+#include "source_base/module_external/lapack_connector.h"
+#include "source_base/module_external/scalapack_connector.h"
 namespace elecstate
 {
 // use the original formula (Hamiltonian matrix) to calculate energy density matrix

source/source_hamilt/module_xc/test/CMakeLists.txt

@@ -40,7 +40,7 @@ AddTest(
     ../../../source_base/memory.cpp
     ../../../source_base/libm/branred.cpp
     ../../../source_base/libm/sincos.cpp
-    ../../../source_base/blas_connector_base.cpp ../../../source_base/blas_connector_vector.cpp ../../../source_base/blas_connector_matrix.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
     ${FFT_SRC}
@@ -73,7 +73,7 @@ AddTest(
     ../xc_functional_vxc.cpp
     ../xc_functional_libxc_vxc.cpp
     ../xc_functional_libxc_tools.cpp
-    ../../../source_base/blas_connector_base.cpp ../../../source_base/blas_connector_vector.cpp ../../../source_base/blas_connector_matrix.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_base/matrix.cpp
     ../../../source_base/memory.cpp
     ../../../source_base/timer.cpp

source/source_hsolver/diag_hs_para.cpp

@@ -1,6 +1,6 @@
 #include "source_hsolver/diag_hs_para.h"
 
-#include "source_base/scalapack_connector.h"
+#include "source_base/module_external/scalapack_connector.h"
 #include "source_base/parallel_2d.h"
 #include "source_hsolver/diago_pxxxgvx.h"
 

source/source_hsolver/diago_bpcg.cpp

@@ -1,7 +1,7 @@
 #include "source_hsolver/diago_bpcg.h"
 
 #include "diago_iter_assist.h"
-#include "source_base/blas_connector.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