Merge pull request #794 from maki49/develop

add output of realspace pw-wavefunction in ienvelope after lcao calculation

Author: mohanchen

.github/workflows/test.yml

@@ -11,7 +11,6 @@ on:
       - planewave
       - pw_refactor
       - TDDFT
-jobs:
 
 jobs:
   test:

doc/input-main.md

@@ -783,7 +783,13 @@ This part of variables are used to control the output of properties.
     [back to top](#input-file)
 - out_wf<a id="out-wf"></a>
     - *Type*: Integer
-    - *Description*: Only used in **planewave basis** set. When set this variable to 1, it outputs the coefficients of wave functions into text files. The file names are WAVEFUNC$K.txt, where $K is the index of k point. When set this variable to 2, results are stored in binary files. The file names are WAVEFUNC$K.dat.
+    - *Description*: Only used in **planewave basis** and **ienvelope calculation in localized orbitals** set. When set this variable to 1, it outputs the coefficients of wave functions into text files. The file names are WAVEFUNC$K.txt, where $K is the index of k point. When set this variable to 2, results are stored in binary files. The file names are WAVEFUNC$K.dat.
+    - *Default*: 0
+
+    [back to top](#input-file)
+- out_wf_r<a id="out-wf-r"></a>
+    - *Type*: Integer
+    - *Description*: Only used in **planewave basis** and **ienvelope calculation in localized orbitals** set. When set this variable to 1, it outputs real-space wave functions into  `OUT.suffix/wfc_realspace/`. The file names are wfc_realspace$K$B, where $K is the index of k point, $B is the index of band. 
     - *Default*: 0
 
     [back to top](#input-file)

source/src_io/istate_envelope.cpp

@@ -3,6 +3,7 @@
 #include "../module_base/global_function.h"
 #include "../module_base/global_variable.h"
 #include "src_io/wf_io.h"
+#include "src_io/write_wfc_realspace.h"
 
 IState_Envelope::IState_Envelope()
 {}
@@ -11,7 +12,7 @@ IState_Envelope::~IState_Envelope()
 {}
 
 
-void IState_Envelope::begin(Local_Orbital_wfc &lowf, Gint_Gamma &gg, int& out_wf)
+void IState_Envelope::begin(Local_Orbital_wfc &lowf, Gint_Gamma &gg, int& out_wf, int& out_wf_r)
 {
 	ModuleBase::TITLE("IState_Envelope","begin");
 
@@ -77,7 +78,7 @@ void IState_Envelope::begin(Local_Orbital_wfc &lowf, Gint_Gamma &gg, int& out_wf
     //for pw-wfc in G space
     ModuleBase::ComplexMatrix* pw_wfc_g;
 
-    if (out_wf)
+    if (out_wf || out_wf_r)
     {
         pw_wfc_g = new ModuleBase::ComplexMatrix[GlobalC::kv.nks];
         for (int ik = 0;ik < GlobalC::kv.nks;++ik)
@@ -118,23 +119,27 @@ void IState_Envelope::begin(Local_Orbital_wfc &lowf, Gint_Gamma &gg, int& out_wf
 				bool for_plot = true;
                 GlobalC::CHR.write_rho(GlobalC::CHR.rho_save[is], is, 0, ss.str(), 3, for_plot);
 
-                if (out_wf) //only for gamma_only now
+                if (out_wf || out_wf_r) //only for gamma_only now
                     this->set_pw_wfc(GlobalC::pw, 0, ib, GlobalV::NSPIN, GlobalC::kv.ngk[0],
                         GlobalC::CHR.rho_save, pw_wfc_g[0]);
             }
 		}
 	}
 
-    if (out_wf)
+    if (out_wf || out_wf_r)
     {
-        std::stringstream ssw;
-        ssw << GlobalV::global_out_dir << "WAVEFUNC";
-                std::cout << " write pw wavefunction into \"" <<
-            GlobalV::global_out_dir << "/" << ssw.str() << "\" files." << std::endl;
-        WF_io::write_wfc2(ssw.str(), pw_wfc_g, GlobalC::pw.gcar);
+        if (out_wf)
+        {
+            std::stringstream ssw;
+            ssw << GlobalV::global_out_dir << "WAVEFUNC";
+            std::cout << " write G-space wavefunction into \"" <<
+                GlobalV::global_out_dir << "/" << ssw.str() << "\" files." << std::endl;
+            WF_io::write_wfc2(ssw.str(), pw_wfc_g, GlobalC::pw.gcar);
+        }
+        if(out_wf_r)
+		    Write_Wfc_Realspace::write_wfc_realspace_1(pw_wfc_g, "wfc_realspace", false);
         delete[] pw_wfc_g;
-    }
-        
+    }  
 
     delete[] bands_picked;
     for(int is=0; is<GlobalV::NSPIN; ++is)
@@ -163,10 +168,10 @@ void IState_Envelope::set_pw_wfc(PW_Basis& pwb,
             Porter[ir] += std::complex<double>(rho[is][ir], 0.0);
 
     //call FFT
-    pwb.FFT_chg.FFT3D(Porter.data(), -1);
+    pwb.FFT_wfc.FFT3D(Porter.data(), -1);
 
     // set pw_wfc_g
     // ig2fftw: the index map from i_ngk(local) to i_ngmw(local)
     for (int ig = 0;ig < ngk;++ig)     // is it right (check local index)???
-        wfc_g(ib,ig) += Porter[pwb.ig2fftw[GlobalC::wf.igk(ik, ig)]];  //any factor??
+        wfc_g(ib,ig) = Porter[pwb.ig2fftw[GlobalC::wf.igk(ik, ig)]];
 }

source/src_io/istate_envelope.h

@@ -10,8 +10,8 @@ class IState_Envelope
 	IState_Envelope();
 	~IState_Envelope();
 
-    void begin(Local_Orbital_wfc& lowf, Gint_Gamma& gg, int & out_wf);
-    
+    void begin(Local_Orbital_wfc& lowf, Gint_Gamma& gg, int& out_wf, int& out_wf_r);
+
 private:
 	bool *bands_picked;