Update integrate tests to reduce running time, change improper output style and files (#6179)

* reduce the time costs in SDFT examples

* modify SDFT codes, put Onsager.txt, je-je.txt, and Chebcoef to OUT directory

* reduce the LCAO radius for NO_KP_AFM example

* update 204_NO_KP_FM example

* update example 260_NO_DJ_PK_PU_S1

* change to 644 for files in PP_ORB

* add Fe_gga_6au_100Ry_2s1p1d.orb orbitals to reduce the testing time

* reduce testing time for 260_NO_DJ_PK_PU_AFM_URAMPING

* 260_NO_DJ_PK_PU_S1

* delete useless outputs

* update surface chemistry example

* modify the code for comparing Onsager.txt

* update mulliken in 204_NO_KP_AFM example

* update result.ref in 186_PW_SKG_ALL

* update two test results

Author: mohanchen

source/module_hamilt_general/module_surchem/surchem.cpp

@@ -55,4 +55,4 @@ void surchem::clear()
 surchem::~surchem()
 {
     this->clear();
-}
+}

source/module_hamilt_pw/hamilt_pwdft/elecond.cpp

@@ -271,7 +271,10 @@ void EleCond<FPTYPE, Device>::calcondw(const int nt,
         }
     }
 
-    std::ofstream ofscond("je-je.txt");
+    std::stringstream ss;
+    ss << PARAM.globalv.global_out_dir << "je-je.txt";
+
+    std::ofstream ofscond(ss.str());
     ofscond << std::setw(8) << "#t(a.u.)" << std::setw(15) << "c11(t)" << std::setw(15) << "c12(t)" << std::setw(15)
             << "c22(t)" << std::setw(15) << "decay" << std::endl;
     for (int it = 0; it < nt; ++it)
@@ -293,7 +296,11 @@ void EleCond<FPTYPE, Device>::calcondw(const int nt,
             cw22[iw] += -2 * ct22[it] * sin(-(iw + 0.5) * dw * it * dt) * winfunc[it] / (iw + 0.5) / dw * dt;
         }
     }
-    ofscond.open("Onsager.txt");
+
+    std::stringstream sso;
+    sso << PARAM.globalv.global_out_dir << "Onsager.txt";
+
+    ofscond.open(sso.str());
     ofscond << std::setw(8) << "## w(eV) " << std::setw(20) << "sigma(Sm^-1)" << std::setw(20) << "kappa(W(mK)^-1)"
             << std::setw(20) << "L12/e(Am^-1)" << std::setw(20) << "L22/e^2(Wm^-1)" << std::endl;
     for (int iw = 0; iw < nw; ++iw)
@@ -323,4 +330,4 @@ template class EleCond<float, base_device::DEVICE_CPU>;
 #if ((defined __CUDA) || (defined __ROCM))
 template class EleCond<double, base_device::DEVICE_GPU>;
 template class EleCond<float, base_device::DEVICE_GPU>;
-#endif
+#endif

source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp

@@ -122,7 +122,11 @@ void Sto_EleCond<FPTYPE, Device>::decide_nche(const FPTYPE dt,
     }
 
     std::cout << "set N order of Chebyshev for KG as " << nche_new << std::endl;
-    std::ofstream cheofs("Chebycoef");
+
+    std::stringstream ss;
+    ss << PARAM.globalv.global_out_dir << "Chebycoef.txt";
+    std::ofstream cheofs(ss.str());
+
     for (int i = 1; i < nche_guess; ++i)
     {
         double error = std::abs(chet.coef_complex[i] / chet.coef_complex[0]);

source/module_hsolver/diago_elpa.cpp

@@ -135,11 +135,7 @@ void DiagoElpa<double>::diag(hamilt::Hamilt<double>* phm_in,
     es.exit();
 
     const int inc = 1;
-    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,
-                                "K-S equation was solved by genelpa2");
     BlasConnector::copy(PARAM.inp.nbands, eigen.data(), inc, eigenvalue_in, inc);
-    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,
-                                "eigenvalues were copied to ekb");
 #else
     ModuleBase::WARNING_QUIT("DiagoElpa",
                              "DiagoElpa only can be used with macro __MPI");