Test: add ut of input (#1683)

* Test: add ut of input

* update annotationns

* restore features of inpt-main.md

* restore input-main.md

Author: hongriTianqi

docs/advanced/input_files/input-main.md

@@ -315,7 +315,7 @@ These variables are used to control parameters related to input files.
 
 - **Type**: String
 - **Description**: Relevant when using ABACUS with wannier90. Tells the name of the input file related to wannier90.
-- **Default**: ""
+- **Default**: "none"
 
 [back to top](#full-list-of-input-keywords)
 
@@ -357,7 +357,7 @@ These variables are used to control the plane wave related parameters.
 
 - **Type**: Integer
 - **Description**: Only useful when you use `ks_solver = dav`. It indicates the maximal dimension for the Davidson method.
-- **Default**: 10
+- **Default**: 4
 
 [back to top](#full-list-of-input-keywords)
 

source/input.cpp

@@ -129,7 +129,7 @@ void Input::Default(void)
     orbital_dir = ""; // liuyu add 2021-08-14
     read_file_dir = "auto";
     // pseudo_type = "auto"; // mohan add 2013-05-20 (xiaohui add 2013-06-23)
-    wannier_card = "";
+    wannier_card = "none";
     latname = "none";
     // xiaohui modify 2015-09-15, relax -> scf
     // calculation = "relax";
@@ -142,6 +142,8 @@ void Input::Default(void)
     nbands_sto = 256;
     nbands_istate = 5;
     pw_seed = 1;
+    emin_sto = 0.0;
+    emax_sto = 0.0;
     nche_sto = 100;
     seed_sto = 0;
     bndpar = 1;
@@ -160,7 +162,7 @@ void Input::Default(void)
     berry_phase = false;
     gdir = 3;
     towannier90 = false;
-    NNKP = "seedname.nnkp";
+    nnkpfile = "seedname.nnkp";
     wannier_spin = "up";
     kspacing = 0.0;
     min_dist_coef = 0.2;
@@ -293,14 +295,15 @@ void Input::Default(void)
     out_proj_band = 0;
     out_mat_hs = 0;
     out_mat_hs2 = 0; // LiuXh add 2019-07-15
+    out_hs2_interval = 1;
     out_mat_r = 0; // jingan add 2019-8-14
     out_wfc_lcao = false;
     out_alllog = false;
     dos_emin_ev = -15; //(ev)
     dos_emax_ev = 15; //(ev)
     dos_edelta_ev = 0.01; //(ev)
     dos_scale = 0.01;
-    b_coef = 0.07;
+    dos_sigma = 0.07;
     out_element_info = false;
     //----------------------------------------------------------
     // LCAO
@@ -696,7 +699,7 @@ bool Input::Read(const std::string &fn)
         }
         else if (strcmp("nnkpfile", word) == 0) // add by jingan for wannier90
         {
-            read_value(ifs, NNKP);
+            read_value(ifs, nnkpfile);
         }
         else if (strcmp("wannier_spin", word) == 0) // add by jingan for wannier90
         {
@@ -1182,7 +1185,7 @@ bool Input::Read(const std::string &fn)
         }
         else if (strcmp("dos_sigma", word) == 0)
         {
-            read_value(ifs, b_coef);
+            read_value(ifs, dos_sigma);
         }
         else if (strcmp("dos_nche", word) == 0)
         {
@@ -2238,7 +2241,7 @@ void Input::Bcast()
     Parallel_Common::bcast_bool(berry_phase);
     Parallel_Common::bcast_int(gdir);
     Parallel_Common::bcast_bool(towannier90);
-    Parallel_Common::bcast_string(NNKP);
+    Parallel_Common::bcast_string(nnkpfile);
     Parallel_Common::bcast_string(wannier_spin);
 
     Parallel_Common::bcast_string(dft_functional);
@@ -2368,7 +2371,7 @@ void Input::Bcast()
     Parallel_Common::bcast_bool(dos_setemin);
     Parallel_Common::bcast_bool(dos_setemax);
     Parallel_Common::bcast_int(dos_nche);
-    Parallel_Common::bcast_double(b_coef);
+    Parallel_Common::bcast_double(dos_sigma);
 
     // mohan add 2009-11-11
     Parallel_Common::bcast_double(lcao_ecut);

source/input.h

@@ -63,7 +63,7 @@ class Input
     // Wannier functions
     //==========================================================
     bool towannier90; // add by jingan for wannier90
-    std::string NNKP; // add by jingan for wannier90
+    std::string nnkpfile; // add by jingan for wannier90
     std::string wannier_spin; // add by jingan for wannier90
 
     //==========================================================
@@ -251,7 +251,7 @@ class Input
     bool dos_setemin = false; //true: emin is set
     bool dos_setemax = false; //true: emax is set
 
-    double b_coef; //  pengfei 2014-10-13
+    double dos_sigma; //  pengfei 2014-10-13
 
     //==========================================================
     // two center integrals in LCAO

source/input_conv.cpp

@@ -517,7 +517,7 @@ void Input_Conv::Convert(void)
     GlobalC::en.dos_emax_ev = INPUT.dos_emax_ev;
     GlobalC::en.dos_edelta_ev = INPUT.dos_edelta_ev;
     GlobalC::en.dos_scale = INPUT.dos_scale;
-    GlobalC::en.bcoeff = INPUT.b_coef;
+    GlobalC::en.bcoeff = INPUT.dos_sigma;
 
     //----------------------------------------------------------
     // About LCAO

source/module_esolver/esolver_sdft_pw.cpp

@@ -205,7 +205,7 @@ void ESolver_SDFT_PW::postprocess()
 			emax=emax+delta/2.0;
 			emin=emin-delta/2.0;
 		}
-        this->caldos(INPUT.dos_nche, INPUT.b_coef, emin, emax, INPUT.dos_edelta_ev, INPUT.npart_sto );
+        this->caldos(INPUT.dos_nche, INPUT.dos_sigma, emin, emax, INPUT.dos_edelta_ev, INPUT.npart_sto );
     }
 }
 

source/src_io/CMakeLists.txt

@@ -46,3 +46,7 @@ add_library(
 if(ENABLE_COVERAGE)
   add_coverage(io)
 endif()
+
+if(BUILD_TESTING)
+  add_subdirectory(test)
+endif()

source/src_io/dos.cpp

@@ -115,7 +115,7 @@ bool Dos::calculate_dos
 	{
 		dos_smearing.resize(dos.size()-1);
 
-		//double b = INPUT.b_coef;
+		//double b = INPUT.dos_sigma;
 		double b = sqrt(2.0)*GlobalC::en.bcoeff;
 		for(int i=0;i<dos.size()-1;i++)
 		{

source/src_io/test/CMakeLists.txt

@@ -0,0 +1,12 @@
+remove_definitions(-D__LCAO)
+remove_definitions(-D__DEEPKS)
+remove_definitions(-D__CUDA)
+remove_definitions(-D__ROCM)
+
+AddTest(
+  TARGET input_test
+  LIBS ${math_libs} base device
+  SOURCES input_test.cpp ../../input.cpp ../../src_parallel/parallel_reduce.cpp ../../src_parallel/parallel_global.cpp ../../src_parallel/parallel_common.cpp
+)
+
+install(FILES INPUT STRU DESTINATION ${CMAKE_CURRENT_BINARY_DIR})