update results

Author: Qianruipku

source/module_esolver/esolver_ks_pw.cpp

@@ -387,7 +387,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
         dftu->init(ucell, nullptr, this->kv.get_nks());
     }
 
-    if (!this->already_initpsi)
+    if (!this->already_initpsi || PARAM.inp.init_wfc.substr(0,3)=="nao")
     {
         this->p_psi_init->initialize_psi(this->psi, this->kspw_psi, this->p_hamilt, GlobalV::ofs_running);
         this->already_initpsi = true;

source/module_psi/psi_init.cpp

@@ -162,6 +162,15 @@ void PSIInit<T, Device>::initialize_psi(Psi<std::complex<double>>* psi,
         }
     } // end k-point loop
 
+    if (another_psi_space)
+    {
+        delete psi_cpu;
+        if(PARAM.inp.device == "gpu")
+        {
+            delete psi_device;
+        }
+    }
+
     ModuleBase::timer::tick("PSIInit", "initialize_psi");
 }
 

tests/integrate/101_PW_15_paw/INPUT

@@ -6,6 +6,7 @@ calculation     scf
 nbands			6
 symmetry		1
 pseudo_dir	../../PP_ORB
+pw_seed         1
 
 #Parameters (2.Iteration)
 ecutwfc			20

tests/integrate/101_PW_15_paw/result.ref

@@ -1,7 +1,7 @@
-etotref -200.9126364848390267
-etotperatomref -100.4563182424
-totalforceref 3.246238
+etotref -200.9125302160785509
+etotperatomref -100.4562651080
+totalforceref 3.245812
 pointgroupref C_1h
 spacegroupref C_2h
 nksibzref 1
-totaltimeref 1.17
+totaltimeref 1.44

tests/integrate/101_PW_Coulomb/INPUT

@@ -7,6 +7,7 @@ cal_force       1
 
 nbands			4
 pseudo_dir   ../../PP_ORB
+pw_seed         1
 
 #Parameters (2.Iteration)
 ecutwfc			40

tests/integrate/101_PW_Coulomb/result.ref

@@ -1,5 +1,5 @@
-etotref 5.0394354547993414
-etotperatomref 2.5197177274
-totalforceref 1618.324880
-totalstressref 64343.921765
-totaltimeref 0.35
+etotref 5.0394354550884302
+etotperatomref 2.5197177275
+totalforceref 1618.325000
+totalstressref 64343.912363
+totaltimeref 0.25

tests/integrate/101_PW_blps_pseudopots/INPUT

@@ -6,6 +6,7 @@ calculation     scf
 nbands			6
 symmetry		1
 pseudo_dir	../../PP_ORB
+pw_seed         1
 pseudo_rcut     16
 
 #Parameters (2.Iteration)

tests/integrate/101_PW_blps_pseudopots/result.ref

@@ -1,6 +1,6 @@
-etotref -215.9168025283933
-etotperatomref -107.9584012642
+etotref -215.9168029760272
+etotperatomref -107.9584014880
 pointgroupref T_d
 spacegroupref O_h
 nksibzref 3
-totaltimeref 0.53
+totaltimeref 0.52

tests/integrate/101_PW_upf201_uspp_NaCl/INPUT

@@ -6,6 +6,7 @@ nbands                  12
 symmetry                1
 latname                 fcc
 pseudo_dir              ../../PP_ORB
+pw_seed                 1
 
 #Parameters (2.Iteration)
 ecutwfc                 20

tests/integrate/101_PW_upf201_uspp_NaCl/result.ref

@@ -1,8 +1,8 @@
-etotref -1675.0621003321411990
-etotperatomref -837.5310501661
-totalforceref 9.445308
-totalstressref 1646.071377
+etotref -1675.0621003323110472
+etotperatomref -837.5310501662
+totalforceref 9.445612
+totalstressref 1646.076135
 pointgroupref C_2v
 spacegroupref C_2v
 nksibzref 5
-totaltimeref 1.95
+totaltimeref 2.26