Merge branch 'develop' into esolver-lip

maki49 · Jul 5, 2024 · 7be4d2c · 7be4d2c
2 parents 4ad528f + 76c62db
commit 7be4d2c
Show file tree

Hide file tree

Showing 2 changed files with 114 additions and 73 deletions.
diff --git a/source/module_elecstate/elecstate.cpp b/source/module_elecstate/elecstate.cpp
@@ -264,8 +264,9 @@ void ElecState::cal_nbands()
     // calculate number of bands (setup.f90)
     //=======================================
     double occupied_bands = static_cast<double>(GlobalV::nelec / ModuleBase::DEGSPIN);
-    if (GlobalV::LSPINORB == 1)
+    if (GlobalV::LSPINORB == 1) {
         occupied_bands = static_cast<double>(GlobalV::nelec);
+    }
 
     if ((occupied_bands - std::floor(occupied_bands)) > 0.0)
     {
@@ -274,51 +275,45 @@ void ElecState::cal_nbands()
 
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "occupied bands", occupied_bands);
 
-    // mohan add 2010-09-04
-    // std::cout << "nbands(this-> = " <<GlobalV::NBANDS <<std::endl;
-    if (GlobalV::NBANDS == occupied_bands)
-    {
-        if (Occupy::gauss())
-        {
-            ModuleBase::WARNING_QUIT("ElecState::cal_nbands", "for smearing, num. of bands > num. of occupied bands");
-        }
-    }
-
     if (GlobalV::NBANDS == 0)
     {
         if (GlobalV::NSPIN == 1)
         {
             const int nbands1 = static_cast<int>(occupied_bands) + 10;
             const int nbands2 = static_cast<int>(1.2 * occupied_bands) + 1;
             GlobalV::NBANDS = std::max(nbands1, nbands2);
-            if (GlobalV::BASIS_TYPE != "pw")
+            if (GlobalV::BASIS_TYPE != "pw") {
                 GlobalV::NBANDS = std::min(GlobalV::NBANDS, GlobalV::NLOCAL);
+            }
         }
         else if (GlobalV::NSPIN == 4)
         {
             const int nbands3 = GlobalV::nelec + 20;
             const int nbands4 = static_cast<int>(1.2 * GlobalV::nelec) + 1;
             GlobalV::NBANDS = std::max(nbands3, nbands4);
-            if (GlobalV::BASIS_TYPE != "pw")
+            if (GlobalV::BASIS_TYPE != "pw") {
                 GlobalV::NBANDS = std::min(GlobalV::NBANDS, GlobalV::NLOCAL);
+            }
         }
         else if (GlobalV::NSPIN == 2)
         {
             const double max_occ = std::max(this->nelec_spin[0], this->nelec_spin[1]);
             const int nbands3 = static_cast<int>(max_occ) + 11;
             const int nbands4 = static_cast<int>(1.2 * max_occ) + 1;
             GlobalV::NBANDS = std::max(nbands3, nbands4);
-            if (GlobalV::BASIS_TYPE != "pw")
+            if (GlobalV::BASIS_TYPE != "pw") {
                 GlobalV::NBANDS = std::min(GlobalV::NBANDS, GlobalV::NLOCAL);
+            }
         }
         ModuleBase::GlobalFunc::AUTO_SET("NBANDS", GlobalV::NBANDS);
     }
     // else if ( GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="md" || GlobalV::CALCULATION=="relax") //pengfei
     // 2014-10-13
     else
     {
-        if (GlobalV::NBANDS < occupied_bands)
+        if (GlobalV::NBANDS < occupied_bands) {
             ModuleBase::WARNING_QUIT("unitcell", "Too few bands!");
+        }
         if (GlobalV::NSPIN == 2)
         {
             if (GlobalV::NBANDS < this->nelec_spin[0])
@@ -334,6 +329,16 @@ void ElecState::cal_nbands()
         }
     }
 
+    // mohan add 2010-09-04
+    // std::cout << "nbands(this-> = " <<GlobalV::NBANDS <<std::endl;
+    if (GlobalV::NBANDS == occupied_bands)
+    {
+        if (Occupy::gauss())
+        {
+            ModuleBase::WARNING_QUIT("ElecState::cal_nbands", "for smearing, num. of bands > num. of occupied bands");
+        }
+    }
+
     // mohan update 2021-02-19
     // mohan add 2011-01-5
     if (GlobalV::BASIS_TYPE == "lcao" || GlobalV::BASIS_TYPE == "lcao_in_pw")