modify the default of symmetry_prec to 1e-6 (#3175)

* modify the default of symmetry_prec to 1e-6 * add symmetry_prec 1e-5 for some cases
deepmodeling · Nov 8, 2023 · e6dbde1 · e6dbde1
1 parent 98b3ced
commit e6dbde1
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diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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/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/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
+out_stru                1
+symmetry_prec 1e-5
diff --git 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
@@ -42,3 +42,4 @@ cond_dw          0.02
 cond_dt          0.237464
 cond_dtbatch     4
 cond_nonlocal    1
+symmetry_prec 1e-5
diff --git 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
+ks_solver 		genelpa
+symmetry_prec 1e-5