update print_cell

Author: mohanchen

source/module_cell/print_cell.cpp

@@ -31,9 +31,8 @@ namespace unitcell
                 const double& x = direct? atoms[it].taud[ia].x: atoms[it].tau[ia].x;
                 const double& y = direct? atoms[it].taud[ia].y: atoms[it].tau[ia].y;
                 const double& z = direct? atoms[it].taud[ia].z: atoms[it].tau[ia].z;
-                table += FmtCore::format(" %-s%-5d%10.3f%10.3f%10.3f%8.3f%8.3f%8.3f%8.3f\n", 
+                table += FmtCore::format("%8s%10.3f%10.3f%10.3f%8.3f%8.3f%8.3f%8.3f\n", 
                                         atoms[it].label, 
-                                        ia+1, 
                                         x, 
                                         y, 
                                         z, 

source/module_cell/test/unitcell_test.cpp

@@ -1018,7 +1018,8 @@ TEST_F(UcellTest, PrintTauDirect)
     ifs.open("print_tau_direct");
     std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     EXPECT_THAT(str, testing::HasSubstr("DIRECT COORDINATES"));
-    EXPECT_THAT(str, testing::HasSubstr("taud_C1            0.1000000000        0.1000000000        0.1000000000"));
+    EXPECT_THAT(str, testing::HasSubstr("       C     0.100     0.100     0.100   0.000   0.100   0.100   0.100"));
+    EXPECT_THAT(str, testing::HasSubstr("       H     0.150     0.150     0.150   0.000   0.100   0.100   0.100"));
     ifs.close();
     remove("print_tau_direct");
 }
@@ -1036,7 +1037,8 @@ TEST_F(UcellTest, PrintTauCartesian)
     ifs.open("print_tau_Cartesian");
     std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     EXPECT_THAT(str, testing::HasSubstr("CARTESIAN COORDINATES"));
-    EXPECT_THAT(str, testing::HasSubstr("tauc_C1            1.0000000000        1.0000000000        1.0000000000"));
+    EXPECT_THAT(str, testing::HasSubstr("       C     1.000     1.000     1.000   0.000   0.000   0.000   0.000"));
+    EXPECT_THAT(str, testing::HasSubstr("       H     1.500     1.500     1.500   0.000   0.000   0.000   0.000"));
     ifs.close();
     remove("print_tau_Cartesian");
 }