update the output formats of pw wave functions

Author: mohanchen

source/module_esolver/esolver_ks_pw.cpp

@@ -734,14 +734,9 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
     }
 
 
-// tmp 2025-05-17, mohan note
-	if (PARAM.inp.out_wfc_pw == 1 || PARAM.inp.out_wfc_pw == 2)
-    {
-        std::stringstream ssw;
-        ssw << PARAM.globalv.global_out_dir << "WAVEFUNC";
-        ModuleIO::write_wfc_pw(ssw.str(), this->psi[0], this->kv, this->pw_wfc);
-    }
-
+	// tmp 2025-05-17, mohan note
+	ModuleIO::write_wfc_pw(PARAM.inp.out_wfc_pw, PARAM.globalv.global_out_dir, 
+			this->psi[0], this->kv, this->pw_wfc);
 
     //------------------------------------------------------------------
     //! 5) calculate Wannier functions in pw basis

source/module_io/CMakeLists.txt

@@ -33,6 +33,7 @@ list(APPEND objects
     para_json.cpp
     parse_args.cpp
     orb_io.cpp
+    filename.cpp
 )
 
 list(APPEND objects_advanced

source/module_io/get_wf_lcao.cpp

@@ -221,19 +221,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         }
     }
 
-    if (out_wfc_pw)
-    {
-        std::stringstream ssw;
-        ssw << global_out_dir << "WAVEFUNC";
-        std::cout << " Write G-space wave functions into \"" << global_out_dir << "/" << ssw.str() << "\" files."
-                  << std::endl;
-        ModuleIO::write_wfc_pw(ssw.str(), psi_g, kv, pw_wfc);
-    }
-
-    // if (out_wfc_r)
-    // {
-    //     ModuleIO::write_psi_r_1(ucell, psi_g, pw_wfc, "wfc_realspace", false, kv);
-    // }
+    ModuleIO::write_wfc_pw(out_wfc_pw,global_out_dir,psi_g, kv, pw_wfc);
 
     for (int is = 0; is < nspin; ++is)
     {
@@ -381,18 +369,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         }
     }
 
-    if (out_wf)
-    {
-        std::stringstream ssw;
-        ssw << global_out_dir << "WAVEFUNC";
-        std::cout << " write G-space wave functions into \"" << global_out_dir << "/" << ssw.str() << "\" files."
-                  << std::endl;
-        ModuleIO::write_wfc_pw(ssw.str(), psi_g, kv, pw_wfc);
-    }
-    // if (out_wf_r)
-    // {
-    //     ModuleIO::write_psi_r_1(ucell, psi_g, pw_wfc, "wfc_realspace", false, kv);
-    // }
+    ModuleIO::write_wfc_pw(out_wf,global_out_dir,psi_g, kv, pw_wfc);
 
     std::cout << " Outputting real-space wave functions in cube format..." << std::endl;
 

source/module_io/read_wfc_nao.cpp

@@ -6,6 +6,7 @@
 
 #include "write_wfc_nao.h"
 #include "module_base/scalapack_connector.h"
+#include "module_io/filename.h"
 
 void ModuleIO::read_wfc_nao_one_data(std::ifstream& ifs, double& data)
 {
@@ -154,11 +155,11 @@ bool ModuleIO::read_wfc_nao(
         if (myrank == 0)
         {
             const bool out_app_flag = false;
-            const int nstep = -1;
+            const int istep = -1;
             std::stringstream error_message;
-            std::string ss = global_readin_dir + ModuleIO::wfc_nao_gen_fname(
-            out_type, gamma_only, out_app_flag, ik, 
-            ik2iktot, nkstot, nspin, nstep);
+
+            std::string ss = ModuleIO::filename_output(global_readin_dir,"wf","nao",
+                    ik,ik2iktot,nspin,nkstot,out_type,out_app_flag,gamma_only,istep);
 
             read_success = read_one_file(ss, error_message, ik, ctot);
             errors = error_message.str();

source/module_io/test/CMakeLists.txt

@@ -85,7 +85,7 @@ AddTest(
 AddTest(
   TARGET MODULE_IO_write_wfc_nao
   LIBS parameter  ${math_libs} base psi device
-  SOURCES write_wfc_nao_test.cpp ../write_wfc_nao.cpp ../../module_basis/module_ao/parallel_orbitals.cpp ../binstream.cpp
+  SOURCES write_wfc_nao_test.cpp ../filename.cpp ../write_wfc_nao.cpp ../../module_basis/module_ao/parallel_orbitals.cpp ../binstream.cpp
 )
 
 install(FILES write_wfc_nao_para.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
@@ -173,8 +173,7 @@ add_test(NAME MODULE_IO_read_wfc_pw_test_parallel
 AddTest(
   TARGET MODULE_IO_read_wf2rho_pw_test
   LIBS parameter base ${math_libs} device planewave psi
-  SOURCES read_wf2rho_pw_test.cpp ../read_wfc_pw.cpp ../read_wf2rho_pw.cpp ../binstream.cpp ../../module_basis/module_pw/test/test_tool.cpp
-   ../../module_elecstate/module_charge/charge_mpi.cpp ../write_wfc_pw.cpp
+  SOURCES read_wf2rho_pw_test.cpp ../read_wfc_pw.cpp ../read_wf2rho_pw.cpp ../binstream.cpp ../../module_basis/module_pw/test/test_tool.cpp  ../../module_elecstate/module_charge/charge_mpi.cpp ../filename.cpp ../write_wfc_pw.cpp
 )
 
 add_test(NAME MODULE_IO_read_wf2rho_pw_parallel

source/module_io/test/read_input_ptest.cpp

@@ -479,4 +479,4 @@ int main(int argc, char** argv)
     MPI_Finalize();
     return result;
 }
-// #endif
+// #endif

source/module_io/test/read_wf2rho_pw_test.cpp

@@ -12,6 +12,7 @@
 #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h"
 #include "module_io/read_wf2rho_pw.h"
 #include "module_io/write_wfc_pw.h"
+#include "module_io/filename.h" // mohan add 2025-05-17
 #include "module_parameter/parameter.h"
 #include "module_psi/psi.h"
 
@@ -219,10 +220,11 @@ TEST_F(ReadWfcRhoTest, ReadWfcRho)
 #endif
 
     // Write the wave functions to file
-    ModuleIO::write_wfc_pw("WAVEFUNC", *psi, *kv, wfcpw);
+    const std::string global_out_dir = "./";
+    ModuleIO::write_wfc_pw(PARAM.input.out_wfc_pw, global_out_dir, *psi, *kv, wfcpw);
 
     // Read the wave functions to charge density
-    std::ofstream running_log("running_log.txt"); 
+    std::ofstream running_log("running_log.txt");
     ModuleIO::read_wf2rho_pw(wfcpw, symm, kv->ik2iktot, nkstot, kv->isk, chg, running_log);
 
     // compare the charge density
@@ -232,22 +234,24 @@ TEST_F(ReadWfcRhoTest, ReadWfcRho)
     }
     // std::cout.precision(16);
     // std::cout<<chg.rho[0][0]<<std::endl;
-    if (GlobalV::NPROC == 1) {
-        EXPECT_NEAR(chg.rho[0][0], 8617.076357957576, 1e-8);
-    } else if (GlobalV::NPROC == 4)
-    {
-        const std::vector<double> ref = {8207.849135313403, 35.34776105132742, 8207.849135313403, 35.34776105132742};
-        EXPECT_NEAR(chg.rho[0][0], ref[GlobalV::MY_RANK], 1e-8);
-        // for (int ip = 0; ip < GlobalV::NPROC; ++ip)
-        // {
-        //     if (GlobalV::MY_RANK == ip)
-        //     {
-        //         std::cout.precision(16);
-        //         std::cout << GlobalV::MY_RANK << " " << chg.rho[0][0] << std::endl;
-        //     }
-        //     MPI_Barrier(MPI_COMM_WORLD);
-        // }
-    }
+	if (GlobalV::NPROC == 1) 
+	{
+		EXPECT_NEAR(chg.rho[0][0], 8617.076357957576, 1e-8);
+	} 
+	else if (GlobalV::NPROC == 4)
+	{
+		const std::vector<double> ref = {8207.849135313403, 35.34776105132742, 8207.849135313403, 35.34776105132742};
+		EXPECT_NEAR(chg.rho[0][0], ref[GlobalV::MY_RANK], 1e-8);
+		// for (int ip = 0; ip < GlobalV::NPROC; ++ip)
+		// {
+		//     if (GlobalV::MY_RANK == ip)
+		//     {
+		//         std::cout.precision(16);
+		//         std::cout << GlobalV::MY_RANK << " " << chg.rho[0][0] << std::endl;
+		//     }
+		//     MPI_Barrier(MPI_COMM_WORLD);
+		// }
+	}
 
     delete[] chg.rho;
     delete[] chg._space_rho;

source/module_io/test/read_wfc_nao_test.cpp

@@ -14,17 +14,25 @@ namespace elecstate
       const double* ElecState::getRho(int spin) const{return &(this->eferm.ef);}//just for mock
 }
 
-// mock wfc_lcao_gen_fname
-std::string ModuleIO::wfc_nao_gen_fname(const int out_type,
-			const bool gamma_only,
-			const bool out_app_flag,
-			const int ik,
-			const std::vector<int> &ik2iktot,
-			const int nkstot,
-			const int nspin,
-			const int istep)
+
+namespace ModuleIO
+{
+// mock filename_output
+std::string filename_output(
+            const std::string &directory,
+            const std::string &property,
+            const std::string &basis,
+            const int ik,
+            const std::vector<int> &ik2iktot,
+            const int nspin,
+            const int nkstot,
+            const int out_type,
+            const bool out_app_flag,
+            const bool gamma_only,
+            const int istep)
 {
-      return "wfs1_nao.txt";
+      return "./support/wfs1_nao.txt";
+}
 }
 
 /************************************************

source/module_io/test/read_wfc_pw_test.cpp

@@ -42,7 +42,7 @@ class ReadWfcPwTest : public ::testing::Test
 // Test the read_wfc_pw function
 TEST_F(ReadWfcPwTest, ReadWfcPw)
 {
-    std::string filename = "./support/WAVEFUNC1.dat";
+    std::string filename = "./support/wfs1k1_pw.dat";
 
 #ifdef __MPI
     wfcpw->initmpi(GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL, POOL_WORLD);
@@ -152,7 +152,7 @@ TEST_F(ReadWfcPwTest, InconsistentBands)
 {
     if (GlobalV::NPROC_IN_POOL == 1)
     {
-        std::string filename = "./support/WAVEFUNC1.dat";
+        std::string filename = "./support/wfs1k1_pw.dat";
 
 #ifdef __MPI
         wfcpw->initmpi(GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL, POOL_WORLD);
@@ -182,7 +182,7 @@ TEST_F(ReadWfcPwTest, InconsistentKvec)
 {
     if (GlobalV::NPROC_IN_POOL == 1)
     {
-        std::string filename = "./support/WAVEFUNC1.dat";
+        std::string filename = "./support/wfs1k1_pw.dat";
 
         kvec_d[0] = ModuleBase::Vector3<double>(0.0, 0.0, 1.0);
 
@@ -211,7 +211,8 @@ TEST_F(ReadWfcPwTest, InconsistentLat0)
 {
     if (GlobalV::NPROC_IN_POOL == 1)
     {
-        std::string filename = "./support/WAVEFUNC1.dat";
+        std::string filename = "./support/wfs1k1_pw.dat";
+
         kvec_d[0] = ModuleBase::Vector3<double>(0.0, 0.0, 0.0);
 
 #ifdef __MPI
@@ -239,7 +240,7 @@ TEST_F(ReadWfcPwTest, InconsistentG)
 {
     if (GlobalV::NPROC_IN_POOL == 1)
     {
-        std::string filename = "./support/WAVEFUNC1.dat";
+        std::string filename = "./support/wfs1k1_pw.dat";
         kvec_d[0] = ModuleBase::Vector3<double>(0.0, 0.0, 0.0);
 
 #ifdef __MPI
@@ -284,4 +285,4 @@ int main(int argc, char** argv)
     finishmpi();
 #endif
     return result;
-}
+}