diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 9ce47295de..5bacbf2e8a 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -438,7 +438,7 @@ These variables are used to control general system parameters. - **Description**: Control how to deal with error in symmetry analysis due to inaccurate lattice parameters or atom positions in STRU file, especially useful when *[calculation](#calculation)==cell-relax* - False: quit with an error message - True: automatically set symmetry to 0 and continue running without symmetry analysis -- **Default**: False +- **Default**: True ### kpar diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index 23054fdaaf..3d9449e6d1 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -211,7 +211,7 @@ void Input::Default(void) init_vel = false; ref_cell_factor = 1.0; symmetry_prec = 1.0e-6; // LiuXh add 2021-08-12, accuracy for symmetry - symmetry_autoclose = false; // whether to close symmetry automatically when error occurs in symmetry analysis + symmetry_autoclose = true; // whether to close symmetry automatically when error occurs in symmetry analysis cal_force = 0; force_thr = 1.0e-3; force_thr_ev2 = 0; diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp index 9798113411..17aa0dca8f 100644 --- a/source/module_io/test/input_test.cpp +++ b/source/module_io/test/input_test.cpp @@ -89,7 +89,7 @@ TEST_F(InputTest, Default) EXPECT_FALSE(INPUT.init_vel); EXPECT_DOUBLE_EQ(INPUT.ref_cell_factor,1.0); EXPECT_DOUBLE_EQ(INPUT.symmetry_prec, 1.0e-6); - EXPECT_FALSE(INPUT.symmetry_autoclose); + EXPECT_TRUE(INPUT.symmetry_autoclose); EXPECT_EQ(INPUT.cal_force, 0); EXPECT_DOUBLE_EQ(INPUT.force_thr,1.0e-3); EXPECT_DOUBLE_EQ(INPUT.force_thr_ev2,0); @@ -446,7 +446,7 @@ TEST_F(InputTest, Read) EXPECT_EQ(INPUT.symmetry,"1"); EXPECT_FALSE(INPUT.init_vel); EXPECT_DOUBLE_EQ(INPUT.symmetry_prec, 1.0e-6); - EXPECT_FALSE(INPUT.symmetry_autoclose); + EXPECT_TRUE(INPUT.symmetry_autoclose); EXPECT_EQ(INPUT.cal_force, 0); EXPECT_NEAR(INPUT.force_thr,1.0e-3,1.0e-7); EXPECT_DOUBLE_EQ(INPUT.force_thr_ev2,0); diff --git a/source/module_io/test/input_test_para.cpp b/source/module_io/test/input_test_para.cpp index bbebe1acae..2f592331d4 100644 --- a/source/module_io/test/input_test_para.cpp +++ b/source/module_io/test/input_test_para.cpp @@ -95,7 +95,7 @@ TEST_F(InputParaTest,Bcast) EXPECT_EQ(INPUT.symmetry,"default"); EXPECT_FALSE(INPUT.init_vel); EXPECT_DOUBLE_EQ(INPUT.symmetry_prec, 1.0e-6); - EXPECT_FALSE(INPUT.symmetry_autoclose); + EXPECT_TRUE(INPUT.symmetry_autoclose); EXPECT_EQ(INPUT.cal_force, 0); EXPECT_DOUBLE_EQ(INPUT.force_thr,1.0e-3); EXPECT_DOUBLE_EQ(INPUT.force_thr_ev2,0); diff --git a/source/module_io/test/support/INPUT b/source/module_io/test/support/INPUT index 8cec1a5479..5a62b2416e 100644 --- a/source/module_io/test/support/INPUT +++ b/source/module_io/test/support/INPUT @@ -22,7 +22,7 @@ nbands_sto 256 #number of stochastic bands nbands_istate 5 #number of bands around Fermi level for get_pchg calulation symmetry 1 #the control of symmetry init_vel False #read velocity from STRU or not -symmetry_prec 1e-05 #accuracy for symmetry +symmetry_prec 1e-06 #accuracy for symmetry nelec 0 #input number of electrons out_mul 0 # mulliken charge or not noncolin 0 #using non-collinear-spin diff --git a/source/module_io/test/write_input_test.cpp b/source/module_io/test/write_input_test.cpp index 164a22c4dc..e5d7f6343e 100644 --- a/source/module_io/test/write_input_test.cpp +++ b/source/module_io/test/write_input_test.cpp @@ -72,7 +72,7 @@ TEST_F(write_input, General1) EXPECT_THAT(output, testing::HasSubstr("init_vel 0 #read velocity from STRU or not")); EXPECT_THAT(output, testing::HasSubstr("symmetry_prec 1e-05 #accuracy for symmetry")); EXPECT_THAT(output, - testing::HasSubstr("symmetry_autoclose 0 #whether to close symmetry automatically when " + testing::HasSubstr("symmetry_autoclose 1 #whether to close symmetry automatically when " "error occurs in symmetry analysis")); EXPECT_THAT(output, testing::HasSubstr("nelec 0 #input number of electrons")); EXPECT_THAT(output, testing::HasSubstr("out_mul 0 # mulliken charge or not"));