output format refactor

Author: mohanchen

source/module_elecstate/elecstate_print.cpp

@@ -320,11 +320,11 @@ void print_etot(const Magnetism& magnet,
 
     GlobalV::ofs_running << std::setprecision(12);
     GlobalV::ofs_running << std::setiosflags(std::ios::right);
-    GlobalV::ofs_running << " Electron density error is " << scf_thr << std::endl;
+    GlobalV::ofs_running << " Electron density deviation is " << scf_thr << std::endl;
 
     if (PARAM.inp.basis_type == "pw")
     {
-        ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Error Threshold", pw_diag_thr); // xiaohui add 2013-09-02
+        ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Diago Threshold", pw_diag_thr);
     }
 
     std::vector<std::string> titles;

source/module_elecstate/test/elecstate_print_test.cpp

@@ -278,8 +278,8 @@ TEST_F(ElecStatePrintTest, PrintEtot)
     GlobalV::ofs_running.close();
     ifs.open("test.dat", std::ios::in);
     std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
-    EXPECT_THAT(str, testing::HasSubstr("Electron density error is 0.1"));
-    EXPECT_THAT(str, testing::HasSubstr("Error Threshold = 0.1"));
+    EXPECT_THAT(str, testing::HasSubstr("Electron density deviation is 0.1"));
+    EXPECT_THAT(str, testing::HasSubstr("Diago Threshold = 0.1"));
     EXPECT_THAT(str, testing::HasSubstr("E_KohnSham"));
     EXPECT_THAT(str, testing::HasSubstr("E_vdwD2"));
     EXPECT_THAT(str, testing::HasSubstr("E_vdwD3"));
@@ -320,8 +320,8 @@ TEST_F(ElecStatePrintTest, PrintEtot2)
     GlobalV::ofs_running.close();
     ifs.open("test.dat", std::ios::in);
     std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
-    EXPECT_THAT(str, testing::HasSubstr("Electron density error is 0.1"));
-    EXPECT_THAT(str, testing::HasSubstr("Error Threshold = 0.1"));
+    EXPECT_THAT(str, testing::HasSubstr("Electron density deviation is 0.1"));
+    EXPECT_THAT(str, testing::HasSubstr("Diago Threshold = 0.1"));
     EXPECT_THAT(str, testing::HasSubstr("E_KohnSham"));
     EXPECT_THAT(str, testing::HasSubstr("E_Harris"));
     EXPECT_THAT(str, testing::HasSubstr("E_Fermi"));

source/module_md/md_func.h

@@ -2,7 +2,10 @@
 #define MD_FUNC_H
 
 #include "module_esolver/esolver.h"
+
+#ifdef __MPI
 #include <mpi.h> // MPI functions
+#endif
 
 /**
  * @brief base functions in md