Refactor: move print_wfcfft to ModuleIO

Author: YuLiu98

source/Makefile.Objects

@@ -243,7 +243,6 @@ OBJS_ESOLVER=esolver.o\
     esolver_of.o\
     esolver_of_tool.o\
     esolver_of_interface.o\
-    print_funcs.o\
     pw_fun.o\
     pw_init_after_vc.o\
     pw_init_globalc.o\

source/module_esolver/CMakeLists.txt

@@ -10,7 +10,6 @@ list(APPEND objects
     esolver_of.cpp
     esolver_of_interface.cpp
     esolver_of_tool.cpp
-    print_funcs.cpp
     pw_fun.cpp
     pw_init_after_vc.cpp
     pw_init_globalc.cpp

source/module_esolver/esolver_ks.cpp

@@ -26,8 +26,6 @@
 #endif
 #include "module_io/json_output/output_info.h"
 
-#include "print_funcs.h" // mohan add 2024-07-27
-
 namespace ModuleESolver
 {
 
@@ -265,7 +263,7 @@ void ESolver_KS<T, Device>::before_all_runners(const Input_para& inp, UnitCell&
 
     this->pw_wfc->collect_local_pw(inp.erf_ecut, inp.erf_height, inp.erf_sigma);
 
-    Print_functions::print_wfcfft(inp, *this->pw_wfc, GlobalV::ofs_running);
+    ModuleIO::print_wfcfft(inp, *this->pw_wfc, GlobalV::ofs_running);
 
     //! 10) initialize the real-space uniform grid for FFT and parallel
     //! distribution of plane waves

source/module_esolver/esolver_ks.h

@@ -97,13 +97,9 @@ class ESolver_KS : public ESolver_FP
         // wavefunction coefficients
         psi::Psi<T>* psi = nullptr;
 
-	protected:
-
-		std::string basisname; //PW or LCAO
-
-        void print_wfcfft(const Input_para& inp, std::ofstream& ofs);
-
-	    double esolver_KS_ne = 0.0;
+      protected:
+        std::string basisname; // PW or LCAO
+        double esolver_KS_ne = 0.0;
 };	
 } // end of namespace
 #endif

source/module_esolver/print_funcs.cpp

@@ -315,6 +315,70 @@ void print_rhofft(ModulePW::PW_Basis* pw_rhod,
     }
 }
 
+void print_wfcfft(const Input_para& inp, ModulePW::PW_Basis_K& pw_wfc, std::ofstream& ofs)
+{
+    ofs << "\n\n\n\n";
+    ofs << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>"
+           ">>>>"
+        << std::endl;
+    ofs << " |                                                                 "
+           "   |"
+        << std::endl;
+    ofs << " | Setup plane waves of wave functions:                            "
+           "   |"
+        << std::endl;
+    ofs << " | Use the energy cutoff and the lattice vectors to generate the   "
+           "   |"
+        << std::endl;
+    ofs << " | dimensions of FFT grid. The number of FFT grid on each "
+           "processor   |"
+        << std::endl;
+    ofs << " | is 'nrxx'. The number of plane wave basis in reciprocal space "
+           "is   |"
+        << std::endl;
+    ofs << " | different for charege/potential and wave functions. We also set "
+           "   |"
+        << std::endl;
+    ofs << " | the 'sticks' for the parallel of FFT. The number of plane wave "
+           "of  |"
+        << std::endl;
+    ofs << " | each k-point is 'npwk[ik]' in each processor                    "
+           "   |"
+        << std::endl;
+    ofs << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<"
+           "<<<<"
+        << std::endl;
+    ofs << "\n\n\n\n";
+    ofs << "\n SETUP PLANE WAVES FOR WAVE FUNCTIONS" << std::endl;
+
+    double ecut = inp.ecutwfc;
+    if (std::abs(ecut - pw_wfc.gk_ecut * pw_wfc.tpiba2) > 1e-6)
+    {
+        ecut = pw_wfc.gk_ecut * pw_wfc.tpiba2;
+        ofs << "Energy cutoff for wavefunc is incompatible with nx, ny, nz and "
+               "it will be reduced!"
+            << std::endl;
+    }
+    ModuleBase::GlobalFunc::OUT(ofs, "energy cutoff for wavefunc (unit:Ry)", ecut);
+    ModuleBase::GlobalFunc::OUT(ofs, "fft grid for wave functions", pw_wfc.nx, pw_wfc.ny, pw_wfc.nz);
+    ModuleBase::GlobalFunc::OUT(ofs, "number of plane waves", pw_wfc.npwtot);
+    ModuleBase::GlobalFunc::OUT(ofs, "number of sticks", pw_wfc.nstot);
+
+    ofs << "\n PARALLEL PW FOR WAVE FUNCTIONS" << std::endl;
+    ofs << " " << std::setw(8) << "PROC" << std::setw(15) << "COLUMNS(POT)" << std::setw(15) << "PW" << std::endl;
+
+    for (int i = 0; i < GlobalV::NPROC_IN_POOL; ++i)
+    {
+        ofs << " " << std::setw(8) << i + 1 << std::setw(15) << pw_wfc.nst_per[i] << std::setw(15) << pw_wfc.npw_per[i]
+            << std::endl;
+    }
+
+    ofs << " --------------- sum -------------------" << std::endl;
+    ofs << " " << std::setw(8) << GlobalV::NPROC_IN_POOL << std::setw(15) << pw_wfc.nstot << std::setw(15)
+        << pw_wfc.npwtot << std::endl;
+    ModuleBase::GlobalFunc::DONE(ofs, "INIT PLANEWAVE");
+}
+
 void print_screen(const int& stress_step, const int& force_step, const int& istep)
 {
     std::cout << " -------------------------------------------" << std::endl;

source/module_esolver/print_funcs.h

@@ -6,8 +6,10 @@
 #define PRINT_INFO
 
 #include "module_base/timer.h"
+#include "module_basis/module_pw/pw_basis_k.h"
 #include "module_cell/klist.h"
 #include "module_cell/unitcell.h"
+#include "module_parameter/input_parameter.h"
 
 namespace ModuleIO
 {
@@ -21,6 +23,7 @@ void print_rhofft(ModulePW::PW_Basis* pw_rhod,
                   ModulePW::PW_Basis* pw_rho,
                   ModulePW::PW_Basis_Big* pw_big,
                   std::ofstream& ofs);
+void print_wfcfft(const Input_para& inp, ModulePW::PW_Basis_K& pw_wfc, std::ofstream& ofs);
 
 } // namespace ModuleIO