Update the output filenames when out_wfc_lcao turns on (#6205)

* change the output of wave functions

* add nspin==4 case for write_wfc_nao.cpp

* update the readin wave functions in 02_NAO_Gamma/013_NO_GO_get_wf test

* update wave function in 014 examples

* update 016_NO_GO_wfc_out

* update 015_NO_GO_wfc_get_pchg example

* update output information for nspin=4 when gamma only using LCAO basis

* update 02_NAO_Gamma

* update 32 and 33 examples in 03_NAO_multik

* update CASES in 03_NAO_multik

* add OW test in 02_NAO_Gamma 023_NO_GO_NVT_OW

* add an output wave function test in TDDFT

* change the name of read_wfc_to_rho.cpp to read_wf2rho_pw.cpp

* update the function in charge_init.cpp

* remove PARAM.inp.out_app_flag in write_wfc_nao

* update the tests for read_wfc_nao and write_wfc_nao

* fix makefile

* update CMakeLists

* update read_wf2rho_pw

* fix error in rt-TDDFT version on GPU

* change file name

* update examples

* update 02_NO_CH_OW_TDDFT example

* update example

* update according to suggestions

Author: mohanchen

docs/advanced/input_files/input-main.md

@@ -1681,14 +1681,14 @@ These variables are used to control the output of properties.
 
 - **Type**: Integer
 - **Availability**: Numerical atomic orbital basis
-- **Description**: Whether to output the wavefunction coefficients into files in the folder `OUT.${suffix}`. The files are named as `WFC_{GAMMA|K}{index of K point}`, and if [out_app_flag](#out_app_flag) is false, the file name will also contains `_ION{ION step}`, where `ION step` is the index of ionic step:
+- **Description**: Whether to output the electronic wavefunction coefficients into files and store them in the folder `OUT.${suffix}`. The files are named as `wf{s}{spin index}{k(optinal)}{k-point index}{g(optional)}{geometry index1}{_nao} + {".txt"/".dat"}`. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and 's12' refer to spinor wave functions that contains both spin channels with spin-orbital coupling or noncollinear calculations enabled. In addition, if 'gamma_only' is set to 0, then the optinoal k-point sampling index appears with the k-point index attached to the electronic wave function file names. Finally, if [out_app_flag](#out_app_flag) is set to false, the file name contains the optinal 'g' index for each ionic step that may have different geometries, and if [out_app_flag](#out_app_flag) is set to true, the wave functions accumulate during ionic steps.
   - 0: no output
   - 1: (txt format) 
-    - gamma-only: `WFC_NAO_GAMMA1_ION1.txt` or `WFC_NAO_GAMMA1.txt`, ...;
-    - non-gamma-only: `WFC_NAO_K1_ION1.txt` or `WFC_NAO_K1.txt`, ...;
+    - gamma-only: `wfs1_nao.txt` or `wfs2_nao.txt`, ...;
+    - non-gamma-only: `wfs1k1_nao.txt` or `wfs1k2_nao.txt`, ...;
   - 2: (binary format)
-    - gamma-only: `WFC_NAO_GAMMA1_ION1.dat` or `WFC_NAO_GAMMA1.dat`, ...;
-    - non-gamma-only: `WFC_NAO_K1_ION1.dat` or `WFC_NAO_K1.dat`, ....
+    - gamma-only: `wfs1_nao.dat` or `wfs2_nao.dat`, ...;
+    - non-gamma-only: `wfs1k1_nao.dat` or `wfs1k2_nao.dat`, ....
 
   The corresponding sequence of the orbitals can be seen in [Basis Set](../pp_orb.md#basis-set).
 

source/Makefile.Objects

@@ -514,7 +514,7 @@ OBJS_IO=input_conv.o\
     rhog_io.o\
     read_exit_file.o\
     read_wfc_pw.o\
-    read_wfc_to_rho.o\
+    read_wf2rho_pw.o\
     restart.o\
     binstream.o\
     to_wannier90.o\

source/module_elecstate/module_charge/charge_init.cpp

@@ -16,7 +16,7 @@
 #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h"
 #include "module_io/cube_io.h"
 #include "module_io/rhog_io.h"
-#include "module_io/read_wfc_to_rho.h"
+#include "module_io/read_wf2rho_pw.h"
 #ifdef USE_PAW
 #include "module_cell/module_paw/paw_cell.h"
 #endif
@@ -247,7 +247,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
         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_wfc_to_rho(pw_wfc, symm, kv->ik2iktot.data(), nkstot, isk, *this);
+        ModuleIO::read_wf2rho_pw(pw_wfc, symm, kv->ik2iktot.data(), nkstot, isk, *this);
     }
 }
 

source/module_esolver/esolver_ks_lcao.cpp

@@ -30,7 +30,6 @@
 #include "module_io/write_elecstat_pot.h"
 #include "module_io/write_istate_info.h"
 #include "module_io/write_proj_band_lcao.h"
-#include "module_io/write_wfc_nao.h"
 #include "module_parameter/parameter.h"
 
 // be careful of hpp, there may be multiple definitions of functions, 20250302, mohan
@@ -167,8 +166,14 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
 
     // 5) read psi from file
     if (PARAM.inp.init_wfc == "file")
-    {
-        if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir, this->pv, *(this->psi), this->pelec))
+	{
+		if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir, 
+					this->pv, 
+					*(this->psi), 
+					this->pelec, 
+                    this->pelec->klist->ik2iktot,
+                    this->pelec->klist->get_nkstot(),
+					PARAM.inp.nspin))
         {
             ModuleBase::WARNING_QUIT("ESolver_KS_LCAO", "read electronic wave functions failed");
         }

source/module_esolver/esolver_ks_lcao_tddft.cpp

@@ -5,7 +5,6 @@
 #include "module_io/td_current_io.h"
 #include "module_io/write_HS.h"
 #include "module_io/write_HS_R.h"
-#include "module_io/write_wfc_nao.h"
 #include "module_elecstate/elecstate_tools.h"
 
 //--------------temporary----------------------------

source/module_esolver/lcao_after_scf.cpp

@@ -178,14 +178,18 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
     //------------------------------------------------------------------
     if (elecstate::ElecStateLCAO<TK>::out_wfc_lcao && (istep % PARAM.inp.out_interval == 0))
     {
-        ModuleIO::write_wfc_nao(elecstate::ElecStateLCAO<TK>::out_wfc_lcao,
-                                this->psi[0],
-                                this->pelec->ekb,
-                                this->pelec->wg,
-                                this->pelec->klist->kvec_c,
-                                this->pv,
-                                istep);
-    }
+		ModuleIO::write_wfc_nao(elecstate::ElecStateLCAO<TK>::out_wfc_lcao,
+				PARAM.inp.out_app_flag,
+				this->psi[0],
+				this->pelec->ekb,
+				this->pelec->wg,
+				this->pelec->klist->kvec_c,
+				this->pelec->klist->ik2iktot,
+				this->pelec->klist->get_nkstot(),
+				this->pv,
+				PARAM.inp.nspin,
+				istep);
+	}
 
     //------------------------------------------------------------------
     //! 7) write DeePKS information in LCAO basis

source/module_esolver/lcao_before_scf.cpp

@@ -28,7 +28,6 @@
 #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
 #include "module_io/cube_io.h"
 #include "module_io/write_elecstat_pot.h"
-#include "module_io/write_wfc_nao.h"
 #ifdef __EXX
 #include "module_io/restart_exx_csr.h"
 #endif

source/module_esolver/lcao_others.cpp

@@ -29,7 +29,6 @@
 
 #include "module_io/read_wfc_nao.h"
 #include "module_io/write_elecstat_pot.h"
-#include "module_io/write_wfc_nao.h"
 
 #ifdef __EXX
 #include "module_io/restart_exx_csr.h"
@@ -175,9 +174,15 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     // init wfc from file
     if (istep == 0 && PARAM.inp.init_wfc == "file")
     {
-        if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir, this->pv, *(this->psi), this->pelec))
+		if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir, 
+					this->pv, 
+					*(this->psi), 
+					this->pelec,
+                    this->pelec->klist->ik2iktot,
+                    this->pelec->klist->get_nkstot(),
+					PARAM.inp.nspin))
         {
-            ModuleBase::WARNING_QUIT("ESolver_KS_LCAO<TK, TR>::others", "read wfc nao failed");
+            ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::others", "read wfc nao failed");
         }
     }
 

source/module_io/CMakeLists.txt

@@ -18,7 +18,7 @@ list(APPEND objects
     rhog_io.cpp
     read_exit_file.cpp
     read_wfc_pw.cpp
-    read_wfc_to_rho.cpp
+    read_wf2rho_pw.cpp
     restart.cpp
     binstream.cpp
     write_wfc_pw.cpp

source/module_io/read_input_item_elec_stru.cpp

@@ -528,7 +528,7 @@ void ReadInput::item_elec_stru()
             {
                 if (para.input.nspin == 4)
                 {
-                    ModuleBase::WARNING_QUIT("NOTICE", "nspin=4(soc or noncollinear-spin) does not support gamma only calculation");
+                    ModuleBase::WARNING_QUIT("NOTICE", "nspin=4 (soc or noncollinear-spin) does not support gamma\n only calculation");
                 }
             }
         };