rename scf_thr_os as scf_os_thr

Author: WHUweiqingzhou

docs/advanced/input_files/input-main.md

@@ -89,7 +89,7 @@
     - [scf\_ene\_thr](#scf_ene_thr)
     - [scf\_thr\_type](#scf_thr_type)
     - [scf\_os\_stop](#scf_os_stop)
-    - [scf\_thr\_os](#scf_thr_os)
+    - [scf\_os\_thr](#scf_os_thr)
     - [scf\_os\_ndim](#scf_os_ndim)
     - [chg\_extrap](#chg_extrap)
     - [lspinorb](#lspinorb)
@@ -1211,19 +1211,19 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The
 ### scf_os_stop
 
 - **Type**: bool
-- **Description**: The slope threshold to determine if the SCF is stuck in a charge density oscillation. To this end, Least Squares Method is used to calculate the slope of the logarithmically taken drho for the previous `scf_os_ndim` iterations. If the calculated slope is larger than `scf_thr_os`, stop the SCF.
+- **Description**: The slope threshold to determine if the SCF is stuck in a charge density oscillation. To this end, Least Squares Method is used to calculate the slope of the logarithmically taken drho for the previous `scf_os_ndim` iterations. If the calculated slope is larger than `scf_os_thr`, stop the SCF.
 
   - **0**: The SCF will continue to run regardless of whether there is oscillation or not. 
-  - **1**: If the calculated slope is larger than `scf_thr_os`, stop the SCF.
+  - **1**: If the calculated slope is larger than `scf_os_thr`, stop the SCF.
 
 - **Default**: false
 
-### scf_thr_os
+### scf_os_thr
 
 - **Type**: double
-- **Description**: The slope threshold to determine if the SCF is stuck in a charge density oscillation. To this end, Least Squares Method is used to calculate the slope of the logarithmically taken drho for the previous `scf_os_ndim` iterations. If the calculated slope is larger than `scf_thr_os`, stop the SCF.
+- **Description**: The slope threshold to determine if the SCF is stuck in a charge density oscillation. To this end, Least Squares Method is used to calculate the slope of the logarithmically taken drho for the previous `scf_os_ndim` iterations. If the calculated slope is larger than `scf_os_thr`, stop the SCF.
   - **>=0**: The SCF will continue to run regardless of whether there is oscillation or not. 
-  - **<0**: If the calculated slope is larger than `scf_thr_os`, stop the SCF.
+  - **<0**: If the calculated slope is larger than `scf_os_thr`, stop the SCF.
 
 - **Default**: 0
 

source/module_elecstate/test/charge_mixing_test.cpp

@@ -1030,7 +1030,7 @@ TEST_F(ChargeMixingTest, SCFOscillationTest)
     Charge_Mixing CMtest;
     int scf_nmax = 20;
     int scf_os_ndim = 3;
-    double scf_thr_os = -0.05;
+    double scf_os_thr = -0.05;
     bool scf_oscillate = false;
     std::vector<double> drho(scf_nmax, 0.0);
     std::vector<bool> scf_oscillate_ref(scf_nmax, false);
@@ -1058,7 +1058,7 @@ TEST_F(ChargeMixingTest, SCFOscillationTest)
                         false,false,true,false,false,true,true,true,true,true};
     for (int i = 1; i <= scf_nmax; ++i)
     {
-        scf_oscillate = CMtest.if_scf_oscillate(i,drho[i-1],scf_os_ndim,scf_thr_os);
+        scf_oscillate = CMtest.if_scf_oscillate(i,drho[i-1],scf_os_ndim,scf_os_thr);
         EXPECT_EQ(scf_oscillate, scf_oscillate_ref[i-1]);
     } 
 }

source/module_esolver/esolver_ks.cpp

@@ -534,7 +534,7 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
 
             if (PARAM.inp.scf_os_stop) // if oscillation is detected, SCF will stop
             {
-                this->oscillate_esolver = this->p_chgmix->if_scf_oscillate(iter, drho, PARAM.inp.scf_os_ndim, PARAM.inp.scf_thr_os);
+                this->oscillate_esolver = this->p_chgmix->if_scf_oscillate(iter, drho, PARAM.inp.scf_os_ndim, PARAM.inp.scf_os_thr);
             }
 
             // drho will be 0 at this->p_chgmix->mixing_restart step, which is

source/module_io/read_input_item_elec_stru.cpp

@@ -535,9 +535,9 @@ void ReadInput::item_elec_stru()
         this->add_item(item);
     }
     {
-        Input_Item item("scf_thr_os");
+        Input_Item item("scf_os_thr");
         item.annotation = "charge density threshold for oscillation";
-        read_sync_double(input.scf_thr_os);
+        read_sync_double(input.scf_os_thr);
         this->add_item(item);
     }
     {

source/module_io/test/read_input_ptest.cpp

@@ -165,7 +165,7 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_EQ(param.inp.test_stress, 0);
     EXPECT_NEAR(param.inp.scf_thr, 1.0e-8, 1.0e-15);
     EXPECT_EQ(param.inp.scf_os_stop, 1);
-    EXPECT_NEAR(param.inp.scf_thr_os, -0.02, 1.0e-15);
+    EXPECT_NEAR(param.inp.scf_os_thr, -0.02, 1.0e-15);
     EXPECT_EQ(param.inp.scf_os_ndim, 10);
     EXPECT_NEAR(param.inp.scf_ene_thr, 1.0e-6, 1.0e-15);
     EXPECT_EQ(param.inp.scf_nmax, 50);

source/module_io/test/support/INPUT

@@ -53,7 +53,7 @@ pw_diag_thr                    0.01 #threshold for eigenvalues is cg electron it
 scf_thr                        1e-08 #charge density error
 scf_ene_thr                    1e-06 #total energy error threshold
 scf_os_stop                    1 #whether to stop scf when oscillation is detected
-scf_thr_os                     -0.02 #charge density threshold for oscillation
+scf_os_thr                     -0.02 #charge density threshold for oscillation
 scf_os_ndim                    10 #number of old iterations used for oscillation detection
 scf_thr_type                   2 #type of the criterion of scf_thr, 1: reci drho for pw, 2: real drho for lcao
 init_wfc                       atomic #start wave functions are from 'atomic', 'atomic+random', 'random' or 'file'

source/module_parameter/input_parameter.h

@@ -116,7 +116,7 @@ struct Input_para
     int scf_thr_type = -1;     ///< type of the criterion of scf_thr, 1: reci drho, 2: real drho
     bool final_scf = false;    ///< whether to do final scf
     bool scf_os_stop = false;  ///< whether to stop scf when oscillation is detected
-    double scf_thr_os = -0.01;  ///< drho threshold for oscillation
+    double scf_os_thr = -0.01;  ///< drho threshold for oscillation
     int scf_os_ndim = 0;       ///< number of old iterations used for oscillation detection
 
     bool lspinorb = false;   ///< consider the spin-orbit interaction