Fix: fix a bug introduced by PR#4541 (#4593)

* fix a bug * add a testing case * [pre-commit.ci lite] apply automatic fixes * reconstruct the test case --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
deepmodeling · Jul 7, 2024 · ebcf889 · ebcf889
1 parent 4d52af1
commit ebcf889
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Showing 6 changed files with 70 additions and 4 deletions.
diff --git a/source/module_hamilt_lcao/module_gint/grid_technique.cpp b/source/module_hamilt_lcao/module_gint/grid_technique.cpp
@@ -68,7 +68,7 @@ void Grid_Technique::set_pbc_grid(
     this->ucell = &ucell;
     this->dr_uniform = dr_uniform;
 
-    this->nwmax = 0;
+    this->nwmax = ucell.nwmax;
     this->ntype = ucell.ntype;
 
     this->rcuts = rcuts;
@@ -263,14 +263,14 @@ void Grid_Technique::init_atoms_on_grid(const int& ny,
         if (this->in_this_processor[iat])
         {
             ++nat_local;
-            this->nwmax = std::max(this->nwmax, ucell.atoms[it].nw);
         }
     }
 
-    if (GlobalV::test_gridt)
+    if (GlobalV::test_gridt) {
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,
                                     "Total_atoms_on_grid",
                                     total_atoms_on_grid);
+}
 
     int stop = 0;
     if (total_atoms_on_grid == 0) {
@@ -514,8 +514,9 @@ void Grid_Technique::cal_trace_lo(const UnitCell& ucell) {
             } else {
                 // global index of atomic orbitals
                 iw_all += ucell.atoms[it].nw;
-                if (GlobalV::NSPIN == 4)
+                if (GlobalV::NSPIN == 4) {
                     iw_all += ucell.atoms[it].nw;
+}
             }
             ++iat;
         }

diff --git a/tests/integrate/922_NO_FeBiTe/INPUT b/tests/integrate/922_NO_FeBiTe/INPUT
@@ -0,0 +1,12 @@
+INPUT_PARAMETERS
+suffix              autotest
+calculation         scf
+ks_solver           genelpa
+gamma_only          1
+cal_stress          1
+cal_force           1
+stru_file           STRU
+basis_type          lcao
+dft_functional      pbe
+ecutwfc			    10
+scf_nmax            10
diff --git a/tests/integrate/922_NO_FeBiTe/KPT b/tests/integrate/922_NO_FeBiTe/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/922_NO_FeBiTe/STRU b/tests/integrate/922_NO_FeBiTe/STRU
@@ -0,0 +1,43 @@
+ATOMIC_SPECIES
+Fe  55.845        ../../PP_ORB/Fe_ONCV_PBE-1.0.upf 
+Bi  208.9804      ../../PP_ORB/Bi_ONCV_PBE-1.0.upf
+Te  127.6         ../../PP_ORB/Te_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+../../PP_ORB/Fe_gga_6au_100Ry_4s2p2d1f.orb
+../../PP_ORB/Bi_gga_9au_100Ry_2s2p2d.orb
+../../PP_ORB/Te_dojo_6au.orb
+
+LATTICE_CONSTANT
+1.8897261258369282 
+
+LATTICE_VECTORS
+11.813251000      0.0000000000      0.0000000000      
+-5.906625000      9.7392690000      0.0000000000      
+0.0000000000      0.0000000000      58.248389000      
+
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.0000000000
+1
+0.0000000000 0.0000000000 0.0000000000 1 1 1 mag 0.0 
+
+Bi
+0.0000000000
+3
+0.0000000000 0.0000000000 0.5000000000 1 1 1 mag 0.0 
+0.5000000000 0.5000000000 0.0000000000 1 1 1 mag 0.0 
+0.0000000000 0.5000000000 0.0000000000 1 1 1 mag 0.0 
+
+Te
+0.0000000000
+6
+0.0000000000 0.0000000000 0.7689960000 1 1 1 mag 0.0 
+0.0000000000 0.0000000000 0.2310040000 1 1 1 mag 0.0 
+0.7525440000 0.7523400000 0.0000000000 1 1 1 mag 0.0 
+0.2474560000 0.2476600000 0.0000000000 1 1 1 mag 0.0 
+0.0002040000 0.2476600000 0.0000000000 1 1 1 mag 0.0 
+0.9997960000 0.7523400000 0.0000000000 1 1 1 mag 0.0 
+
diff --git a/tests/integrate/922_NO_FeBiTe/result.ref b/tests/integrate/922_NO_FeBiTe/result.ref
@@ -0,0 +1,5 @@
+etotref -22413.2663586479247897
+etotperatomref -2241.3266358648
+totalforceref 25.164814
+totalstressref 88.320445
+totaltimeref 2.06
diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt
@@ -338,3 +338,4 @@
 920_OF_MD_LDA
 920_OF_MD_LibxcPBE
 921_OF_CR_LDA
+922_NO_FeBiTe