update pw readin wf, found 2 places that read in wave functions, need to be refactored in near future

Author: mohanchen

source/module_io/read_wf2rho_pw.cpp

@@ -6,6 +6,7 @@
 #include "module_elecstate/module_charge/symmetry_rho.h"
 #include "module_parameter/parameter.h"
 #include "module_elecstate/kernels/elecstate_op.h"
+#include "module_io/filename.h"
 
 void ModuleIO::read_wf2rho_pw(const ModulePW::PW_Basis_K* pw_wfc,
                                ModuleSymmetry::Symmetry& symm,
@@ -103,10 +104,22 @@ void ModuleIO::read_wf2rho_pw(const ModulePW::PW_Basis_K* pw_wfc,
         {
             is = isk[ik];
         }
-        std::stringstream filename;
         const int ikstot = ik2iktot[ik];
-        filename << PARAM.globalv.global_readin_dir << "WAVEFUNC" << ikstot + 1 << ".dat";
-        ModuleIO::read_wfc_pw(filename.str(), pw_wfc, ik, ikstot, nkstot, wfc_tmp);
+
+        // mohan add 2025-05-17
+        // .dat file
+        const int out_type = 2;
+        const bool out_app_flag = false;
+        const bool gamma_only = false;
+        const int istep = -1;
+
+        std::string fn = filename_output(PARAM.globalv.global_readin_dir,"wf","pw",ik,ik2iktot,nspin,nkstot,
+                out_type,out_app_flag,gamma_only,istep);
+
+        ofs_running << " Wave function file name is " << fn << std::endl;
+
+        ModuleIO::read_wfc_pw(fn, pw_wfc, ik, ikstot, nkstot, wfc_tmp);
+
         if (nspin == 4)
         {
             std::vector<std::complex<double>> rho_tmp2(nrxx);
@@ -143,8 +156,9 @@ void ModuleIO::read_wf2rho_pw(const ModulePW::PW_Basis_K* pw_wfc,
 
                 if (w1 != 0.0)
                 {
-                    base_device::DEVICE_CPU* ctx = nullptr;
-                    elecstate::elecstate_pw_op<double, base_device::DEVICE_CPU>()(ctx, is, nrxx, w1, chg.rho, rho_tmp.data());
+					base_device::DEVICE_CPU* ctx = nullptr;
+					elecstate::elecstate_pw_op<double, base_device::DEVICE_CPU>()(ctx, is, nrxx, 
+							w1, chg.rho, rho_tmp.data());
                 }
             }
         }

source/module_io/read_wfc_pw.cpp

@@ -329,4 +329,4 @@ void ModuleIO::read_wfc_pw(const std::string& filename,
 
     ModuleBase::timer::tick("ModuleIO", "read_wfc_pw");
     return;
-}
+}

source/module_psi/psi_initializer_file.cpp

@@ -3,6 +3,7 @@
 #include "module_base/timer.h"
 #include "module_cell/klist.h"
 #include "module_io/read_wfc_pw.h"
+#include "module_io/filename.h"
 #include "module_parameter/parameter.h"
 template <typename T>
 void psi_initializer_file<T>::initialize(const Structure_Factor* sf,
@@ -29,7 +30,19 @@ void psi_initializer_file<T>::init_psig(T* psig, const int& ik)
     std::stringstream filename;
     int ik_tot = this->p_kv->ik2iktot[ik];
     filename << PARAM.globalv.global_readin_dir << "WAVEFUNC" << ik_tot + 1 << ".dat";
-    ModuleIO::read_wfc_pw(filename.str(), this->pw_wfc_, ik, ik_tot, nkstot, wfcatom);
+
+
+    // mohan update, this is for plane wave, 2025-05-17
+	const int out_type = 2;
+	const bool out_app_flag = false;
+	const bool gamma_only = false;
+	const int istep = -1;
+
+	std::string fn = ModuleIO::filename_output(PARAM.globalv.global_readin_dir,"wf","pw",
+			ik,this->p_kv->ik2iktot,PARAM.inp.nspin,nkstot,
+			out_type,out_app_flag,gamma_only,istep);
+
+    ModuleIO::read_wfc_pw(fn, this->pw_wfc_, ik, ik_tot, nkstot, wfcatom);
 
     assert(this->nbands_start_ <= wfcatom.nr);
     for (int ib = 0; ib < this->nbands_start_; ib++)

tests/01_PW/105_PW_15_SO_wfcinit/WAVEFUNC1.dat renamed to tests/01_PW/105_PW_15_SO_wfcinit/wfs12k1_pw.dat

@@ -421,8 +421,8 @@ fi
 # echo "$has_wfc_pw" ## test out_wfc_pw > 0
 #--------------------------------------------
 if ! test -z "$has_wfc_pw"  && [ $has_wfc_pw == 1 ]; then
-	if [[ ! -f OUT.autotest/WAVEFUNC1.txt ]];then
-		echo "Can't find file OUT.autotest/WAVEFUNC1.txt"
+	if [[ ! -f OUT.autotest/wfs1k1_pw.txt ]];then
+		echo "Can't find file OUT.autotest/wfs1k1_pw.txt"
 		exit 1
 	fi
 	awk 'BEGIN {max=0;read=0;band=1}
@@ -437,7 +437,7 @@ if ! test -z "$has_wfc_pw"  && [ $has_wfc_pw == 1 ]; then
 					if(sqrt($i*$i)>max) {max=sqrt($i*$i)}
 				}
 			} 
-	}' OUT.autotest/WAVEFUNC1.txt >> $1
+	}' OUT.autotest/wfs1k1_pw.txt >> $1
 fi