update sKG method

Qianruipku · Sep 3, 2023 · 3540258 · 3540258
1 parent 2df6594
commit 3540258
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Showing 7 changed files with 132 additions and 136 deletions.
diff --git a/source/module_esolver/esolver_sdft_pw.cpp b/source/module_esolver/esolver_sdft_pw.cpp
@@ -211,10 +211,6 @@ void ESolver_SDFT_PW::postprocess()
     {
         cond_nche = set_cond_nche(INPUT.cond_dt, INPUT.cond_dtbatch, 1e-8);
         nche_test = std::max(nche_test, cond_nche);
-        if (this->method_sto == 2)
-        {
-            nche_test = std::max(nche_test, this->nche_sto * 2);
-        }
     }
     if (nche_test > 0)
         check_che(nche_test);

diff --git a/source/module_esolver/esolver_sdft_pw_tool.cpp b/source/module_esolver/esolver_sdft_pw_tool.cpp
diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp
@@ -124,15 +124,15 @@ REAL Sto_Func<REAL>:: n_root_fdlnfd(REAL rawe)
 }
 
 template<typename REAL>
-REAL Sto_Func<REAL>::n_fd(REAL rawe)
+REAL Sto_Func<REAL>::nroot_mfd(REAL rawe)
 {
     REAL Ebar = (Emin + Emax)/2;
 	REAL DeltaE = (Emax - Emin)/2;
     REAL ne_mu = (rawe * DeltaE + Ebar - mu) / this->tem ;
-    if(ne_mu > 36)
-        return 1;
+    if(ne_mu < -72)
+        return 0;
     else
-        return 1 - 1 / (1 + exp(ne_mu));
+        return 1 / sqrt(1 + exp(-ne_mu));
 }
 
 template<typename REAL>

diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_func.h b/source/module_hamilt_pw/hamilt_stodft/sto_func.h
@@ -20,7 +20,7 @@ class Sto_Func
     REAL fdlnfd(REAL e);
     REAL nfdlnfd(REAL e);
     REAL n_root_fdlnfd(REAL e);
-    REAL n_fd(REAL e);
+    REAL nroot_mfd(REAL e);
 
 public:
     REAL t;

diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp
@@ -154,16 +154,13 @@ void Stochastic_Iter::checkemm(const int& ik, const int istep, const int iter, S
     }
     if (ik == nks - 1)
     {
-        stofunc.Emax = stohchi.Emax;
-        stofunc.Emin = stohchi.Emin;
-
 #ifdef __MPI
-        MPI_Allreduce(MPI_IN_PLACE, &stofunc.Emax, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD);
-        MPI_Allreduce(MPI_IN_PLACE, &stofunc.Emin, 1, MPI_DOUBLE, MPI_MIN, MPI_COMM_WORLD);
+        MPI_Allreduce(MPI_IN_PLACE, &stohchi.Emax, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD);
+        MPI_Allreduce(MPI_IN_PLACE, &stohchi.Emin, 1, MPI_DOUBLE, MPI_MIN, MPI_COMM_WORLD);
         MPI_Allreduce(MPI_IN_PLACE, &change, 1, MPI_CHAR, MPI_LOR, MPI_COMM_WORLD);
 #endif
-        stohchi.Emin = stofunc.Emin;
-        stohchi.Emax = stofunc.Emax;
+        stofunc.Emax = stohchi.Emax;
+        stofunc.Emin = stohchi.Emin;
         if (change)
         {
             GlobalV::ofs_running << "New Emax " << stohchi.Emax << " ; new Emin " << stohchi.Emin << std::endl;

diff --git a/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref b/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref
@@ -1,5 +1,5 @@
-etotref -103.9856616767304018
-etotperatomref -51.9928308384
-totalforceref 197.980186
-totalstressref 257668.675547
+etotref -103.9857283719017573
+etotperatomref -51.9928641860
+totalforceref 197.980360
+totalstressref 257668.731244
 totaltimeref +1.39407
diff --git a/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref b/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref
@@ -1,5 +1,5 @@
-etotref -103.9856591181551977
-etotperatomref -51.9928295591
-totalforceref 197.979930
-totalstressref 257668.804420
+etotref -103.9857257248261391
+etotperatomref -51.9928628624
+totalforceref 197.980106
+totalstressref 257668.861146
 totaltimeref +5.34573