add a new parameter scf_os_stop

Author: WHUweiqingzhou

docs/advanced/input_files/input-main.md

@@ -88,6 +88,7 @@
     - [scf\_thr](#scf_thr)
     - [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\_ndim](#scf_os_ndim)
     - [chg\_extrap](#chg_extrap)
@@ -1207,6 +1208,16 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The
 
 - **Default**: 1 (plane-wave basis), or 2 (localized atomic orbital basis).
 
+### 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.
+
+  - **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.
+
+- **Default**: false
+
 ### scf_thr_os
 
 - **Type**: double

source/module_io/read_input_item_elec_stru.cpp

@@ -528,6 +528,12 @@ void ReadInput::item_elec_stru()
         read_sync_double(input.scf_ene_thr);
         this->add_item(item);
     }
+    {
+        Input_Item item("scf_os_stop");
+        item.annotation = "whether to stop scf when oscillation is detected";
+        read_sync_bool(input.scf_os_stop);
+        this->add_item(item);
+    }
     {
         Input_Item item("scf_thr_os");
         item.annotation = "charge density threshold for oscillation";

source/module_io/test/read_input_ptest.cpp

@@ -164,6 +164,7 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_EQ(PARAM.inp.test_force, 0);
     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_EQ(param.inp.scf_os_ndim, 10);
     EXPECT_NEAR(param.inp.scf_ene_thr, 1.0e-6, 1.0e-15);

source/module_io/test/support/INPUT

@@ -52,6 +52,7 @@ fft_mode                       0 #mode of FFTW
 pw_diag_thr                    0.01 #threshold for eigenvalues is cg electron iterations
 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_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

source/module_parameter/input_parameter.h

@@ -115,6 +115,7 @@ struct Input_para
     double scf_ene_thr = -1.0; ///< energy threshold for scf convergence, in eV
     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
     int scf_os_ndim = 0;       ///< number of old iterations used for oscillation detection