[pre-commit.ci lite] apply automatic fixes

source/driver_run.cpp

@@ -2,10 +2,10 @@
 #include "module_cell/module_neighbor/sltk_atom_arrange.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/input.h"
+#include "module_io/para_json.h"
 #include "module_io/print_info.h"
 #include "module_io/winput.h"
 #include "module_md/run_md.h"
-#include "module_io/para_json.h"
 
 #ifdef __LCAO
 #include "module_beyonddft/esolver_lrtd_lcao.h"
@@ -17,39 +17,39 @@ extern "C"
 /**
  * @brief This is the driver function which defines the workflow of ABACUS calculations.
  * It relies on the class Esolver, which is a class that organizes workflows of single point calculations.
- * 
+ *
  * For calculations involving change of configuration (lattice parameter & ionic motion),
  * this driver calls Esolver::Run and the configuration-changing subroutine in a alternating manner.
- * 
+ *
  * Information is passed between the two subroutines by class UnitCell
- * 
- * Esolver::Run takes in a configuration and provides force and stress, 
+ *
+ * Esolver::Run takes in a configuration and provides force and stress,
  * the configuration-changing subroutine takes force and stress and updates the configuration
  */
 void Driver::driver_run(void)
 {
     ModuleBase::TITLE("Driver", "driver_line");
     ModuleBase::timer::tick("Driver", "driver_line");
 
-    //! 1: initialize the ESolver 
-    ModuleESolver::ESolver *p_esolver = nullptr;
+    //! 1: initialize the ESolver
+    ModuleESolver::ESolver* p_esolver = nullptr;
     ModuleESolver::init_esolver(p_esolver);
 
     //! 2: setup cell and atom information
 
     // this warning should not be here, mohan 2024-05-22
 #ifndef __LCAO
-    if(GlobalV::BASIS_TYPE == "lcao_in_pw" || GlobalV::BASIS_TYPE == "lcao")
+    if (GlobalV::BASIS_TYPE == "lcao_in_pw" || GlobalV::BASIS_TYPE == "lcao")
     {
-        ModuleBase::WARNING_QUIT("driver","to use LCAO basis, compile with __LCAO");
+        ModuleBase::WARNING_QUIT("driver", "to use LCAO basis, compile with __LCAO");
     }
 #endif
 
     // the life of ucell should begin here, mohan 2024-05-12
     // delete ucell as a GlobalC in near future
     GlobalC::ucell.setup_cell(GlobalV::stru_file, GlobalV::ofs_running);
 
-    //! 3: initialize Esolver and fill json-structure 
+    //! 3: initialize Esolver and fill json-structure
 #ifdef __LCAO
     if (GlobalV::ESOLVER_TYPE == "lr")
         // use constructor rather than Init function to initialize reference (instead of pointers) to ucell
@@ -61,41 +61,38 @@ void Driver::driver_run(void)
             throw std::runtime_error("LR-TDDFT is not implemented for spin polarized case");
     else
 #endif
-    p_esolver->before_all_runners(INPUT, GlobalC::ucell);
+        p_esolver->before_all_runners(INPUT, GlobalC::ucell);
 
-    // this Json part should be moved to before_all_runners, mohan 2024-05-12
+        // this Json part should be moved to before_all_runners, mohan 2024-05-12
 #ifdef __RAPIDJSON
     Json::gen_stru_wrapper(&GlobalC::ucell);
 #endif
 
     const std::string cal_type = GlobalV::CALCULATION;
 
-    //! 4: different types of calculations 
-    if(cal_type == "md")
+    //! 4: different types of calculations
+    if (cal_type == "md")
     {
         Run_MD::md_line(GlobalC::ucell, p_esolver, INPUT.mdp);
     }
-    else if(cal_type == "scf" 
-         || cal_type == "relax" 
-         || cal_type == "cell-relax")
+    else if (cal_type == "scf" || cal_type == "relax" || cal_type == "cell-relax")
     {
         Relax_Driver rl_driver;
         rl_driver.relax_driver(p_esolver);
     }
     else
     {
         //! supported "other" functions:
-        //! nscf(PW,LCAO), 
-        //! get_pchg(LCAO), 
-        //! test_memory(PW,LCAO), 
+        //! nscf(PW,LCAO),
+        //! get_pchg(LCAO),
+        //! test_memory(PW,LCAO),
         //! test_neighbour(LCAO),
-        //! get_S(LCAO), 
+        //! get_S(LCAO),
         //! gen_bessel(PW), et al.
         const int istep = 0;
         p_esolver->others(istep);
     }
 
-
     //! 5: clean up esolver
     p_esolver->after_all_runners();
 
@@ -104,12 +101,19 @@ void Driver::driver_run(void)
     if (INPUT.esolver_type == "ks-lr")
     {
         std::cout << "setting up the esolver for excited state" << std::endl;
-        // ModuleESolver::ESolver_KS_LCAO* p_esolver_lcao_tmp = dynamic_cast<ModuleESolver::ESolver_KS_LCAO<double, double>*>(p_esolver);
+        // ModuleESolver::ESolver_KS_LCAO* p_esolver_lcao_tmp = dynamic_cast<ModuleESolver::ESolver_KS_LCAO<double,
+        // double>*>(p_esolver);
         ModuleESolver::ESolver* p_esolver_lr = nullptr;
         if (INPUT.gamma_only)
-            p_esolver_lr = new ModuleESolver::ESolver_LRTD<double, double>(std::move(*dynamic_cast<ModuleESolver::ESolver_KS_LCAO<double, double>*>(p_esolver)), INPUT, GlobalC::ucell);
+            p_esolver_lr = new ModuleESolver::ESolver_LRTD<double, double>(
+                std::move(*dynamic_cast<ModuleESolver::ESolver_KS_LCAO<double, double>*>(p_esolver)),
+                INPUT,
+                GlobalC::ucell);
         else
-            p_esolver_lr = new ModuleESolver::ESolver_LRTD<std::complex<double>, double>(std::move(*dynamic_cast<ModuleESolver::ESolver_KS_LCAO<std::complex<double>, double>*>(p_esolver)), INPUT, GlobalC::ucell);
+            p_esolver_lr = new ModuleESolver::ESolver_LRTD<std::complex<double>, double>(
+                std::move(*dynamic_cast<ModuleESolver::ESolver_KS_LCAO<std::complex<double>, double>*>(p_esolver)),
+                INPUT,
+                GlobalC::ucell);
         ModuleESolver::clean_esolver(p_esolver);
         p_esolver_lr->runner(0, GlobalC::ucell);
         p_esolver_lr->after_all_runners();