Test: add test case for nz=3, add parameter test_skip_ewald for this case only

Author: dyzheng

source/input.cpp

@@ -407,6 +407,7 @@ void Input::Default(void)
     // test only
     //==========================================================
     test_just_neighbor = false;
+    test_skip_ewald = false;
 
     //==========================================================
     //    DFT+U     Xin Qu added on 2020-10-29
@@ -1505,6 +1506,10 @@ bool Input::Read(const std::string &fn)
         {
             read_value(ifs, test_just_neighbor);
         }
+        else if (strcmp("test_skip_ewald", word) == 0)
+        {
+            read_value(ifs, test_skip_ewald);
+        }
         //--------------
         //----------------------------------------------------------------------------------
         //         Xin Qu added on 2020-10-29 for DFT+U
@@ -2203,6 +2208,7 @@ void Input::Bcast()
     Parallel_Common::bcast_int(td_vextout);
     Parallel_Common::bcast_int(td_dipoleout);
     Parallel_Common::bcast_bool(test_just_neighbor);
+    Parallel_Common::bcast_bool(test_skip_ewald);
     Parallel_Common::bcast_int(GlobalV::ocp);
     Parallel_Common::bcast_string(GlobalV::ocp_set);
     Parallel_Common::bcast_int(out_mul); // qifeng add 2019/9/10

source/input.h

@@ -421,7 +421,8 @@ class Input
     //==========================================================
     // variables for test only
     //==========================================================
-    bool test_just_neighbor;
+    bool test_just_neighbor = false;
+    bool test_skip_ewald = false;
 
   private:
     //==========================================================

source/input_conv.cpp

@@ -135,6 +135,7 @@ void Input_Conv::Convert(void)
     GlobalV::VION_IN_H = INPUT.vion_in_h;
     GlobalV::TEST_FORCE = INPUT.test_force;
     GlobalV::TEST_STRESS = INPUT.test_stress;
+    GlobalV::test_skip_ewald = INPUT.test_skip_ewald;
 
     //----------------------------------------------------------
     // iteration (1/3)

source/module_base/global_variable.cpp

@@ -157,6 +157,8 @@ int test_wf = 0;
 int test_charge = 0;
 int test_potential = 0;
 int test_energy = 0;
+// for test purpose, skip ewald calculation
+bool test_skip_ewald = false;
 //----------------------------------------------------------
 // src_lcao
 //----------------------------------------------------------

source/module_base/global_variable.h

@@ -180,6 +180,7 @@ extern int test_wf;
 extern int test_charge;
 extern int test_potential;
 extern int test_energy;
+extern bool test_skip_ewald;
 //==========================================================
 // src_onscaling
 //==========================================================

source/module_esolver/esolver_ks_lcao_elec.cpp

@@ -256,7 +256,10 @@ namespace ModuleESolver
 #endif
         // 1. calculate ewald energy.
         // mohan update 2021-02-25
-        H_Ewald_pw::compute_ewald(GlobalC::ucell, GlobalC::rhopw);
+        if(!GlobalV::test_skip_ewald)
+        {
+            H_Ewald_pw::compute_ewald(GlobalC::ucell, GlobalC::rhopw);
+        }
 
         //2. the electron charge density should be symmetrized,
         // here is the initialization

source/module_esolver/esolver_ks_pw.cpp

@@ -180,7 +180,10 @@ namespace ModuleESolver
         }
 
         //calculate ewald energy
-        H_Ewald_pw::compute_ewald(GlobalC::ucell, GlobalC::rhopw);
+        if(!GlobalV::test_skip_ewald)
+        {
+            H_Ewald_pw::compute_ewald(GlobalC::ucell, GlobalC::rhopw);
+        }
         //Symmetry_rho should be moved to Init()
         Symmetry_rho srho;
         for (int is = 0; is < GlobalV::NSPIN; is++)

source/module_hamilt/ks_pw/veff_pw.cpp

@@ -52,7 +52,6 @@ void Veff<OperatorPW>::act
             // but the 3DFFT can not be skipped, it will cause stuck
             if(this->veff->nc != 0)
             {
-                GlobalV::ofs_running<<__FILE__<<__LINE__<<" "<<this->veff->nr<<" "<<this->veff->nc<<std::endl;
                 const double* current_veff = &(this->veff[0](current_spin, 0));
                 for (int ir = 0; ir < this->veff->nc; ++ir)
                 {

tests/integrate/101_PW_15_lowz/INPUT

@@ -0,0 +1,33 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			autotest
+calculation     scf
+ntype			1
+nbands			6
+symmetry		1
+pseudo_dir      ../tools/PP_ORB/
+pseudo_type     upf201
+
+#Parameters (2.Iteration)
+ecutwfc			20
+scf_thr				1e-9
+scf_nmax			1
+
+
+#Parameters (3.Basis)
+basis_type		pw
+
+#Parameters (4.Smearing)
+smearing_method		gauss
+smearing_sigma			0.002
+
+#Parameters (5.Mixing)
+mixing_type		pulay
+mixing_beta		0.7
+
+nx                      24
+ny                      24
+nz                      3
+pw_seed                 1
+
+test_skip_ewald         1

tests/integrate/101_PW_15_lowz/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0