Merge branch 'develop' into combine-relax

Author: mohanchen

.github/workflows/version_check.yml

@@ -25,10 +25,10 @@ jobs:
       # Validate version.h matches the release tag
       - name: Assert version increment
         run: |
-          CODE_VERSION=$(grep -oP '#define\s+VERSION\s+"\K\d+(\.\d+){2,3}' source/version.h)
+          CODE_VERSION=$(grep -oP '#define\s+VERSION\s+"\K\d+(\.\d+){2,3}' source/source_main/version.h)
 
           if [[ -z "$CODE_VERSION" ]]; then
-            echo "::error::Failed to extract version from source/version.h"
+            echo "::error::Failed to extract version from source/source_main/version.h"
             exit 1
           fi
 

CMakeLists.txt

@@ -172,7 +172,7 @@ include_directories(${ABACUS_SOURCE_DIR}/module_base/module_container)
 set(CMAKE_CXX_STANDARD 11)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 
-add_executable(${ABACUS_BIN_NAME} source/main.cpp)
+add_executable(${ABACUS_BIN_NAME} source/source_main/main.cpp)
 if(ENABLE_COVERAGE)
   add_coverage(${ABACUS_BIN_NAME})
 endif()

source/CMakeLists.txt

@@ -24,8 +24,8 @@ add_subdirectory(module_rdmft)
 add_library(
     driver
     OBJECT
-    driver.cpp
-    driver_run.cpp
+    source_main/driver.cpp
+    source_main/driver_run.cpp
 )
 
 list(APPEND device_srcs

source/Makefile

@@ -4,7 +4,7 @@ include Makefile.vars
 # Compiler information 
 #==========================
 
-INCLUDES = -I. -Icommands -I../ -Imodule_base/module_container
+INCLUDES = -I. -Isource_main -Isource_main/commands -Icommands -I../ -Imodule_base/module_container
 
 LIBS = -lm -lpthread
 OPTS = -std=c++14 -pedantic -m64 ${INCLUDES}

source/Makefile.Objects

@@ -9,9 +9,10 @@
 #
 
 VERSION = ABACUS
-HEADERS = *.h
+HEADERS = source_main/*.h
 
 VPATH=./src_global:\
+./source_main:\
 ./module_basis/module_ao:\
 ./module_basis/module_nao:\
 ./module_cell/module_neighbor:\
@@ -143,6 +144,7 @@ OBJS_BASE=abfs-vector3_order.o\
     math_lebedev_laikov.o\
     math_polyint.o\
     math_sphbes.o\
+    math_erf_complex.o\
     math_ylmreal.o\
     math_bspline.o\
     math_chebyshev.o\

source/module_base/CMakeLists.txt

@@ -29,6 +29,7 @@ add_library(
     math_lebedev_laikov.cpp
     math_polyint.cpp
     math_sphbes.cpp
+    math_erf_complex.cpp
     math_ylmreal.cpp
     math_bspline.cpp
     math_chebyshev.cpp

source/module_base/global_function.h

@@ -236,10 +236,10 @@ static inline const T* VECTOR_TO_PTR(const std::valarray<T>& v)
 // Peize Lin add 2016-07-18
 //==========================================================
 template <typename T>
-std::string TO_STRING(const T& n)
+std::string TO_STRING(const T& t, const int n=20)		// n=20 since LDBL_EPSILON is 1E-16 or 1E-19
 {
     std::stringstream newstr;
-    newstr << n;
+    newstr << std::setprecision(n) << t;
     return newstr.str();
 }
 

source/module_base/gram_schmidt_orth-inl.h

@@ -95,7 +95,7 @@ Func_Type Gram_Schmidt_Orth<Func_Type,R_Type>::cal_norm( const std::vector<Func_
 		}
 		default:
 		{
-			throw std::invalid_argument("coordinate must be Cartesian or Sphere "+ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__));
+			throw std::invalid_argument("coordinate must be Cartesian or Sphere "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
 			break;
 		}
 	}