From 277bb11be8c339d9c768c6174178815ff8806472 Mon Sep 17 00:00:00 2001 From: root Date: Wed, 8 Nov 2023 13:35:45 +0800 Subject: [PATCH 1/2] modify the default of symmetry_prec to 1e-6 --- docs/advanced/input_files/input-main.md | 2 +- source/module_io/DEFAULT_VALUE.conf | 2 +- source/module_io/input.cpp | 2 +- source/module_io/test/input_test.cpp | 4 ++-- source/module_io/test/input_test_para.cpp | 2 +- tests/integrate/110_PW_SY_symmetry_LiRh/INPUT | 3 ++- tests/integrate/284_NO_KP_symmetry/INPUT | 3 ++- 7 files changed, 10 insertions(+), 8 deletions(-) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index ad5e557757..9ce47295de 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -428,7 +428,7 @@ These variables are used to control general system parameters. - **Type**: Real - **Description**: The accuracy for symmetry judgment. Usually the default value is good enough, but if the lattice parameters or atom positions in STRU file is not accurate enough, this value should be enlarged. > Note: if *[calculation](#calculation)==cell_relax*, this value can be dynamically changed corresponding to the variation of accuracy of the lattice parameters and atom positions during the relaxation. The new value will be printed in `OUT.${suffix}/running_cell-relax.log` in that case. -- **Default**: 1.0e-5 +- **Default**: 1.0e-6 - **Unit**: Bohr ### symmetry_autoclose diff --git a/source/module_io/DEFAULT_VALUE.conf b/source/module_io/DEFAULT_VALUE.conf index edb1ee535c..2bdfe087f0 100644 --- a/source/module_io/DEFAULT_VALUE.conf +++ b/source/module_io/DEFAULT_VALUE.conf @@ -59,7 +59,7 @@ symmetry "default" init_vel false ref_cell_factor 1.0 - symmetry_prec 1.0e-5 + symmetry_prec 1.0e-6 cal_force 0 force_thr 1.0e-3 force_thr_ev2 0 diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index 62fc140e09..23054fdaaf 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -210,7 +210,7 @@ void Input::Default(void) symmetry = "default"; init_vel = false; ref_cell_factor = 1.0; - symmetry_prec = 1.0e-5; // LiuXh add 2021-08-12, accuracy for symmetry + 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 cal_force = 0; force_thr = 1.0e-3; diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp index 4b5c95e10f..9798113411 100644 --- a/source/module_io/test/input_test.cpp +++ b/source/module_io/test/input_test.cpp @@ -88,7 +88,7 @@ TEST_F(InputTest, Default) EXPECT_EQ(INPUT.symmetry,"default"); EXPECT_FALSE(INPUT.init_vel); EXPECT_DOUBLE_EQ(INPUT.ref_cell_factor,1.0); - EXPECT_DOUBLE_EQ(INPUT.symmetry_prec, 1.0e-5); + EXPECT_DOUBLE_EQ(INPUT.symmetry_prec, 1.0e-6); EXPECT_FALSE(INPUT.symmetry_autoclose); EXPECT_EQ(INPUT.cal_force, 0); EXPECT_DOUBLE_EQ(INPUT.force_thr,1.0e-3); @@ -445,7 +445,7 @@ TEST_F(InputTest, Read) EXPECT_TRUE(INPUT.search_pbc); EXPECT_EQ(INPUT.symmetry,"1"); EXPECT_FALSE(INPUT.init_vel); - EXPECT_DOUBLE_EQ(INPUT.symmetry_prec, 1.0e-5); + EXPECT_DOUBLE_EQ(INPUT.symmetry_prec, 1.0e-6); EXPECT_FALSE(INPUT.symmetry_autoclose); EXPECT_EQ(INPUT.cal_force, 0); EXPECT_NEAR(INPUT.force_thr,1.0e-3,1.0e-7); diff --git a/source/module_io/test/input_test_para.cpp b/source/module_io/test/input_test_para.cpp index 6216235bb5..bbebe1acae 100644 --- a/source/module_io/test/input_test_para.cpp +++ b/source/module_io/test/input_test_para.cpp @@ -94,7 +94,7 @@ TEST_F(InputParaTest,Bcast) EXPECT_TRUE(INPUT.search_pbc); EXPECT_EQ(INPUT.symmetry,"default"); EXPECT_FALSE(INPUT.init_vel); - EXPECT_DOUBLE_EQ(INPUT.symmetry_prec, 1.0e-5); + EXPECT_DOUBLE_EQ(INPUT.symmetry_prec, 1.0e-6); EXPECT_FALSE(INPUT.symmetry_autoclose); EXPECT_EQ(INPUT.cal_force, 0); EXPECT_DOUBLE_EQ(INPUT.force_thr,1.0e-3); diff --git a/tests/integrate/110_PW_SY_symmetry_LiRh/INPUT b/tests/integrate/110_PW_SY_symmetry_LiRh/INPUT index 3db99b1fb1..ce3dac33b8 100644 --- a/tests/integrate/110_PW_SY_symmetry_LiRh/INPUT +++ b/tests/integrate/110_PW_SY_symmetry_LiRh/INPUT @@ -34,4 +34,5 @@ ks_solver dav force_thr_ev 0.01 stress_thr 2 relax_nmax 32 -out_stru 1 \ No newline at end of file +out_stru 1 +symmetry_prec 1e-5 \ No newline at end of file diff --git a/tests/integrate/284_NO_KP_symmetry/INPUT b/tests/integrate/284_NO_KP_symmetry/INPUT index 921d7a9617..dce8c8afc3 100644 --- a/tests/integrate/284_NO_KP_symmetry/INPUT +++ b/tests/integrate/284_NO_KP_symmetry/INPUT @@ -24,4 +24,5 @@ smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.1 -ks_solver genelpa \ No newline at end of file +ks_solver genelpa +symmetry_prec 1e-5 \ No newline at end of file From 7bd680c5a28b0027af522d6f2423de8632206cae Mon Sep 17 00:00:00 2001 From: root Date: Wed, 8 Nov 2023 14:44:41 +0800 Subject: [PATCH 2/2] add symmetry_prec 1e-5 for some cases --- tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT | 1 + tests/integrate/186_PW_SKG_10D10S/INPUT | 1 + tests/integrate/186_PW_SNLKG_10D10S/INPUT | 1 + 3 files changed, 3 insertions(+) diff --git a/tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT b/tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT index fa62e537bb..384ead0cc6 100644 --- a/tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT +++ b/tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT @@ -20,3 +20,4 @@ deepks_scf 1 deepks_out_labels 1 deepks_bandgap 1 deepks_model ./model.ptg +symmetry_prec 1e-5 diff --git a/tests/integrate/186_PW_SKG_10D10S/INPUT b/tests/integrate/186_PW_SKG_10D10S/INPUT index 4ea5e4e51b..4887c16356 100644 --- a/tests/integrate/186_PW_SKG_10D10S/INPUT +++ b/tests/integrate/186_PW_SKG_10D10S/INPUT @@ -41,3 +41,4 @@ cond_dw 0.02 cond_dt 0.237464 cond_dtbatch 1 cond_nonlocal 0 +symmetry_prec 1e-5 diff --git a/tests/integrate/186_PW_SNLKG_10D10S/INPUT b/tests/integrate/186_PW_SNLKG_10D10S/INPUT index a129869945..90acac914f 100644 --- a/tests/integrate/186_PW_SNLKG_10D10S/INPUT +++ b/tests/integrate/186_PW_SNLKG_10D10S/INPUT @@ -42,3 +42,4 @@ cond_dw 0.02 cond_dt 0.237464 cond_dtbatch 4 cond_nonlocal 1 +symmetry_prec 1e-5