Perf : include time reversal symmetry for multi-k when symmetry is not analyzed (#1044)

* gint : remove old code in src_lcao

* fixed some memory leaks

* replace new XXX[1] by nullptr

* include time reversal symmetry in klist

* kpoint : check time reversal only for mp, as in qe

* fix bug in pp_blps

* removed some unnecessary output

Co-authored-by: wenfei-li <[email protected]>

Author: wenfei-li

source/src_pw/klist.cpp

@@ -80,9 +80,9 @@ void K_Vectors::set(
 	}
 
     // (2)
-	if(ModuleSymmetry::Symmetry::symm_flag)
+    this->ibz_kpoint(symm, ModuleSymmetry::Symmetry::symm_flag);
+    if(ModuleSymmetry::Symmetry::symm_flag)
     {
-        this->ibz_kpoint(symm);
         this->update_use_ibz();
         this->nks = this->nkstot = this->nkstot_ibz;
     }
@@ -236,11 +236,13 @@ bool K_Vectors::read_kpoints(const std::string &fn)
     {
         if (kword == "Gamma")
         {
+            is_mp = true;
             k_type = 0;
 			ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Input type of k points","Monkhorst-Pack(Gamma)");
         }
         else if (kword == "Monkhorst-Pack" || kword == "MP" || kword == "mp")
         {
+            is_mp = true;
             k_type = 1;
 			ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Input type of k points","Monkhorst-Pack");
         }
@@ -250,6 +252,8 @@ bool K_Vectors::read_kpoints(const std::string &fn)
 			return 0;
         }
 
+        GlobalV::ofs_running << "is_mp : " << is_mp << std::endl;
+
         ifk >> nmp[0] >> nmp[1] >> nmp[2];
 
         ifk >> koffset[0] >> koffset[1] >> koffset[2];
@@ -526,7 +530,7 @@ void K_Vectors::update_use_ibz( void )
     return;
 }
 
-void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm)
+void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm, bool use_symm)
 {
     if (GlobalV::MY_RANK!=0) return;
     ModuleBase::TITLE("K_Vectors", "ibz_kpoint");
@@ -538,24 +542,39 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm)
     bool include_inv = false;
     std::vector<ModuleBase::Matrix3> kgmatrix(48 * 2);
     ModuleBase::Matrix3 inv(-1, 0, 0, 0, -1, 0, 0, 0, -1);
+    ModuleBase::Matrix3 ind(1, 0, 0, 0, 1, 0, 0, 0, 1);
 
-    int nrotkm = symm.nrotk;// change if inv not included
-    for (int i = 0; i < nrotkm; ++i)
+    int nrotkm;
+    if(use_symm)
     {
-        if (symm.gmatrix[i] == inv)
+        nrotkm = symm.nrotk;// change if inv not included
+        for (int i = 0; i < nrotkm; ++i)
         {
-            include_inv = true;
+            if (symm.gmatrix[i] == inv)
+            {
+                include_inv = true;
+            }
+            kgmatrix[i] = symm.gmatrix[i];
         }
-        kgmatrix[i] = symm.gmatrix[i];
-    }
 
-    if (!include_inv)
-    {
-        for (int i = 0; i<symm.nrotk; ++i)
+        if (!include_inv)
         {
-            kgmatrix[i + symm.nrotk] = inv * symm.gmatrix[i];
+            for (int i = 0; i<symm.nrotk; ++i)
+            {
+                kgmatrix[i + symm.nrotk] = inv * symm.gmatrix[i];
+            }
+            nrotkm = 2 * symm.nrotk;
         }
-        nrotkm = 2 * symm.nrotk;
+    }
+    else if(is_mp) // only include for mp grid
+    {
+        nrotkm = 2;
+        kgmatrix[0] = ind;
+        kgmatrix[1] = inv;
+    }
+    else
+    {
+        return;
     }
 
     // use operation : kgmatrix to find
@@ -599,12 +618,12 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm)
 				// fix the bug like kvec_d * G; is wrong
 				//kvec_rot = kvec_d[i] * kgmatrix[j]; //wrong for total energy, but correct for nonlocal force.
 				kvec_rot = kgmatrix[j] * kvec_d[i]; //correct for total energy, but wrong for nonlocal force.
-				
 
                 kvec_rot.x = fmod(kvec_rot.x + 100, 1);
                 kvec_rot.y = fmod(kvec_rot.y + 100, 1);
                 kvec_rot.z = fmod(kvec_rot.z + 100, 1);
 
+
 //				std::cout << "\n kvec_rot = " << kvec_rot.x << " " << kvec_rot.y << " " << kvec_rot.z;
 
                 for (int k=0; k< this->nkstot_ibz; ++k)

source/src_pw/klist.h

@@ -38,7 +38,7 @@ class K_Vectors
         const ModuleBase::Matrix3 &reciprocal_vec,
         const ModuleBase::Matrix3 &latvec);
 
-    void ibz_kpoint( const ModuleSymmetry::Symmetry &symm);
+    void ibz_kpoint( const ModuleSymmetry::Symmetry &symm, bool use_symm);
     //LiuXh add 20180515
     void set_after_vc(
             const ModuleSymmetry::Symmetry &symm,
@@ -54,7 +54,8 @@ class K_Vectors
     double koffset[3];     			// used only in automatic k-points.
     std::string k_kword; //LiuXh add 20180619
     int k_nkstot; //LiuXh add 20180619
-
+    bool is_mp = false; //Monkhorst-Pack
+    
     void renew( const int &kpoint_number );
 
     // step 1 : generate kpoints