Update get_wf codes and output formats (#6154)

* delete some useless integrate tests (in my opinions, we are wasting time to test these tests) to accelerate CICD efficiency

* update get_wf for gamma_only, rename the output files name

* change get_wf integreat tests to spin=2 case for multi-k algorithm in LCA

* update get_wf_lcao outputs

* update CASES_CPU.txt

* update 212 and 312 integreate tests about get_wf, refactor the output formats of get_wf

* update catch_properties

* delete useless sum_xxx codes in integrate/tools

* update clean.sh

* update integrate tests

* change back general_info

* update get_pchg and get_wf

* fix get_wf_lcao

Author: mohanchen

source/module_cell/klist.cpp

@@ -1413,12 +1413,6 @@ void K_Vectors::set_after_vc(const int& nspin_in,
         ModuleBase::Matrix3 RT = latvec.Transpose();
         for (int i = 0; i < nks; i++)
         {
-            //			std::cout << " ik=" << i
-            //				<< " kvec.x=" << kvec_c[i].x
-            //				<< " kvec.y=" << kvec_c[i].y
-            //				<< " kvec.z=" << kvec_c[i].z << std::endl;
-            // wrong!            kvec_d[i] = RT * kvec_c[i];
-            // mohan fixed bug 2011-03-07
             kvec_d[i] = kvec_c[i] * RT;
         }
         kd_done = true;

source/module_esolver/lcao_others.cpp

@@ -345,10 +345,10 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     else if (cal_type == "get_wf")
     {
         std::cout << FmtCore::format("\n * * * * * *\n << Start %s.\n", "getting wave function");
-        IState_Envelope wavefunc(this->pelec);
+        Get_wf_lcao get_wf(this->pelec);
         if (PARAM.globalv.gamma_only_local)
         {
-            wavefunc.begin(ucell,
+            get_wf.begin(ucell,
                       this->psi,
                       this->pw_rhod,
                       this->pw_wfc,
@@ -370,7 +370,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
         }
         else
         {
-            wavefunc.begin(ucell,
+            get_wf.begin(ucell,
                       this->psi,
                       this->pw_rhod,
                       this->pw_wfc,

source/module_io/get_pchg_pw.h

@@ -46,7 +46,7 @@ void get_pchg_pw(const std::vector<int>& bands_to_print,
     // Check if length of bands_to_print is valid
     if (static_cast<int>(bands_to_print.size()) > nbands)
     {
-        ModuleBase::WARNING_QUIT("ESolver_KS_PW::get_pchg_pw",
+        ModuleBase::WARNING_QUIT("ModuleIO::get_pchg_pw",
                                  "The number of bands specified by `bands_to_print` in the "
                                  "INPUT file exceeds `nbands`!");
     }
@@ -56,7 +56,7 @@ void get_pchg_pw(const std::vector<int>& bands_to_print,
     {
         if (value != 0 && value != 1)
         {
-            ModuleBase::WARNING_QUIT("ESolver_KS_PW::get_pchg_pw",
+            ModuleBase::WARNING_QUIT("ModuleIO::get_pchg_pw",
                                      "The elements of `bands_to_print` must be either 0 or 1. "
                                      "Invalid values found!");
         }