Update the output and readin of electronic wave functions in plane wave basis set (#6223)

* update the readin wave function information

* remove the extra write_wfc_pw in esolver_ks_pw

* let GPU OW test passes

* update the output formats of pw wave functions

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

* update 055 example

* update doc

* update input files and fix compilation error

* update input-main.md

* update 090 example

* update 090 example

* update some tests in 01

* update CASES

* update file names in 08_EXX example

* I found read_wfc_lcao code and the corresponding tests are useless

* update test.yml

* update read_wf2rho_pw function and tests

* rewrite the input variables for write_wfc_pw

* update read_wfc_pw

* remove ofs_running info

* fix read_wf2rho_pw_test.cpp

* fix bug

* update read_input_ptest.cpp test

* add back wfs1k1_pw.dat

* update 055_PW_OW result.ref

Author: mohanchen

.github/workflows/test.yml

@@ -49,13 +49,41 @@ jobs:
           cmake --build build -j8
           cmake --install build
 
-      - name: Integrated Test
+      - name: Integrated Tests Preparation
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
           cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test"
 
+      - name: Module_Base Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_BASE"
+      
+      - name: Module_IO Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_IO"
+
+      - name: Module_HSolver Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_HSOLVER"
+      
+      - name: Module_Cell Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_CELL"
+
       - name: 01_PW Test
         env:
           GTEST_COLOR: 'yes'
@@ -126,35 +154,7 @@ jobs:
         run: |
           cmake --build build --target test ARGS="-V --timeout 1700 -R 10_others"
 
-      - name: Module Base Unit Test
-        env:
-          GTEST_COLOR: 'yes'
-          OMP_NUM_THREADS: '2'
-        run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_BASE"
-      
-      - name: Module IO Unit Test
-        env:
-          GTEST_COLOR: 'yes'
-          OMP_NUM_THREADS: '2'
-        run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_IO"
-      
-      - name: Module HSolver Unit Test
-        env:
-          GTEST_COLOR: 'yes'
-          OMP_NUM_THREADS: '2'
-        run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_HSOLVER"
-      
-      - name: Module Cell Unit Test
-        env:
-          GTEST_COLOR: 'yes'
-          OMP_NUM_THREADS: '2'
-        run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_CELL"
-
-      - name: Other Unit Tests
+      - name: Other Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'

docs/advanced/input_files/input-main.md

@@ -561,6 +561,7 @@ OBJS_IO=input_conv.o\
     read_set_globalv.o\
     orb_io.o\
     cal_pLpR.o\
+    filename.o\
 
 OBJS_IO_LCAO=cal_r_overlap_R.o\
       write_orb_info.o\

source/Makefile.Objects

@@ -243,11 +243,16 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
         {
             ModuleBase::WARNING_QUIT("Charge::init_rho", "wfc is only supported for PW-KSDFT.");
         }
+
         const ModulePW::PW_Basis_K* pw_wfc = reinterpret_cast<ModulePW::PW_Basis_K*>(const_cast<void*>(wfcpw));
         const K_Vectors* kv = reinterpret_cast<const K_Vectors*>(klist);
-        const int nkstot = kv->get_nkstot();
-        const std::vector<int>& isk = kv->isk;
-        ModuleIO::read_wf2rho_pw(pw_wfc, symm, kv->ik2iktot.data(), nkstot, isk, *this);
+
+		ModuleIO::read_wf2rho_pw(pw_wfc, symm, *this,
+                PARAM.globalv.global_readin_dir,
+				GlobalV::KPAR, GlobalV::MY_POOL, GlobalV::MY_RANK, 
+                GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL,
+				PARAM.inp.nbands, PARAM.inp.nspin, PARAM.globalv.npol,
+				kv->get_nkstot(),kv->ik2iktot,kv->isk,GlobalV::ofs_running);
     }
 }
 

source/module_elecstate/module_charge/charge_init.cpp

@@ -96,7 +96,7 @@ std::string determine_type()
         ModuleBase::WARNING_QUIT("ESolver", "No such esolver_type combined with basis_type");
     }
 
-    GlobalV::ofs_running << "\n The esolver type: " << esolver_type << std::endl;
+    GlobalV::ofs_running << "\n Energy Solver:" << esolver_type << std::endl;
 
     auto device_info = PARAM.inp.device;
 

source/module_esolver/esolver.cpp

@@ -58,7 +58,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
     ESolver_FP::before_all_runners(ucell, inp);
 
     classname = "ESolver_KS";
-    basisname = "PLEASE ADD BASISNAME FOR CURRENT ESOLVER.";
+    basisname = "";
 
     scf_thr = PARAM.inp.scf_thr;
     scf_ene_thr = PARAM.inp.scf_ene_thr;

source/module_esolver/esolver_ks.cpp

@@ -5,7 +5,6 @@
 #include "module_io/nscf_band.h"
 #include "module_io/output_log.h"
 #include "module_io/write_istate_info.h"
-#include "module_io/write_wfc_pw.h"
 
 #include <iostream>
 

source/module_esolver/esolver_ks_lcaopw.cpp

@@ -647,15 +647,14 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
     //----------------------------------------------------------
     // 3) Print out electronic wavefunctions in pw basis
     //----------------------------------------------------------
-    if (PARAM.inp.out_wfc_pw == 1 || PARAM.inp.out_wfc_pw == 2)
-    {
-        if (iter % PARAM.inp.out_freq_elec == 0 || iter == PARAM.inp.scf_nmax || conv_esolver)
-        {
-            std::stringstream ssw;
-            ssw << PARAM.globalv.global_out_dir << "WAVEFUNC";
-            ModuleIO::write_wfc_pw(ssw.str(), this->psi[0], this->kv, this->pw_wfc);
-        }
-    }
+	if (iter % PARAM.inp.out_freq_elec == 0 || iter == PARAM.inp.scf_nmax || conv_esolver)
+	{
+		ModuleIO::write_wfc_pw(GlobalV::KPAR, GlobalV::MY_POOL, GlobalV::MY_RANK, 
+				PARAM.inp.nbands, PARAM.inp.nspin, PARAM.globalv.npol,
+				GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL, 
+				PARAM.inp.out_wfc_pw, PARAM.inp.ecutwfc, PARAM.globalv.global_out_dir,
+				this->psi[0], this->kv, this->pw_wfc, GlobalV::ofs_running);
+	}
 
     //----------------------------------------------------------
     // 4) check if oscillate for delta_spin method
@@ -709,17 +708,7 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
     }
 
     //------------------------------------------------------------------
-    // 4) output wavefunctions in pw basis
-    //------------------------------------------------------------------
-    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);
-    }
-
-    //------------------------------------------------------------------
-    // 5) calculate band-decomposed (partial) charge density in pw basis
+    // 4) calculate band-decomposed (partial) charge density in pw basis
     //------------------------------------------------------------------
     const std::vector<int> out_pchg = PARAM.inp.out_pchg;
     if (out_pchg.size() > 0)
@@ -747,8 +736,16 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
                               PARAM.inp.if_separate_k);
     }
 
+
+	// tmp 2025-05-17, mohan note
+	ModuleIO::write_wfc_pw(GlobalV::KPAR, GlobalV::MY_POOL, GlobalV::MY_RANK, 
+			PARAM.inp.nbands, PARAM.inp.nspin, PARAM.globalv.npol,
+			GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL, 
+			PARAM.inp.out_wfc_pw, PARAM.inp.ecutwfc, PARAM.globalv.global_out_dir,
+			this->psi[0], this->kv, this->pw_wfc, GlobalV::ofs_running);
+
     //------------------------------------------------------------------
-    //! 6) calculate Wannier functions in pw basis
+    //! 5) calculate Wannier functions in pw basis
     //------------------------------------------------------------------
     if (PARAM.inp.calculation == "nscf" && PARAM.inp.towannier90)
     {
@@ -766,7 +763,7 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
     }
 
     //------------------------------------------------------------------
-    //! 7) calculate Berry phase polarization in pw basis
+    //! 6) calculate Berry phase polarization in pw basis
     //------------------------------------------------------------------
     if (PARAM.inp.calculation == "nscf" && berryphase::berry_phase_flag && ModuleSymmetry::Symmetry::symm_flag != 1)
     {
@@ -777,7 +774,7 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
     }
 
     //------------------------------------------------------------------
-    // 8) write spin constrian results in pw basis
+    // 7) write spin constrian results in pw basis
     // spin constrain calculations, write atomic magnetization and magnetic force.
     //------------------------------------------------------------------
     if (PARAM.inp.sc_mag_switch)
@@ -789,7 +786,7 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
     }
 
     //------------------------------------------------------------------
-    // 9) write onsite occupations for charge and magnetizations
+    // 8) write onsite occupations for charge and magnetizations
     //------------------------------------------------------------------
     if (PARAM.inp.onsite_radius > 0)
     { // float type has not been implemented

source/module_esolver/esolver_ks_pw.cpp

@@ -6,7 +6,6 @@
 #include "module_io/nscf_band.h"
 #include "module_io/output_log.h"
 #include "module_io/write_istate_info.h"
-#include "module_io/write_wfc_pw.h"
 
 #include <iostream>
 

source/module_esolver/pw_others.cpp

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