update GPU results

Author: Qianruipku

source/module_esolver/esolver_ks_pw.cpp

@@ -138,6 +138,12 @@ void ESolver_KS_PW<T, Device>::before_all_runners(UnitCell& ucell, const Input_p
 {
     // 1) call before_all_runners() of ESolver_KS
     ESolver_KS<T, Device>::before_all_runners(ucell, inp);
+#if defined(__CUDA) || defined(__ROCM)
+    if (PARAM.inp.device == "gpu")
+    {
+        this->pw_wfc->get_ig2ixyz_k();
+    }
+#endif
 
     // 3) initialize ElecState,
     if (this->pelec == nullptr)

tests/integrate/102_PW_BPCG_GPU/result.ref

@@ -1,8 +1,8 @@
-etotref -4869.74705201
-etotperatomref -2434.87352600
-totalforceref 5.19483200
-totalstressref 37241.45338000
+etotref -4869.7470518350019120
+etotperatomref -2434.8735259175
+totalforceref 5.207670
+totalstressref 37241.465646
 pointgroupref C_1
 spacegroupref C_1
 nksibzref 8
-totaltimeref +1.32321
+totaltimeref 4.25

tests/integrate/102_PW_CG_GPU/result.ref

@@ -1,8 +1,8 @@
-etotref -4869.74705201
-etotperatomref -2434.87352600
-totalforceref 5.19483200
-totalstressref 37241.45338000
+etotref -4869.7470519303351466
+etotperatomref -2434.8735259652
+totalforceref 5.195370
+totalstressref 37242.031490
 pointgroupref C_1
 spacegroupref C_1
 nksibzref 8
-totaltimeref +1.32321
+totaltimeref 4.13

tests/integrate/102_PW_DA_davidson_GPU/result.ref

@@ -1,8 +1,8 @@
-etotref -4869.74705201
-etotperatomref -2434.87352600
-totalforceref 5.19483200
-totalstressref 37241.45338000
+etotref -4869.7470518365098542
+etotperatomref -2434.8735259183
+totalforceref 5.200640
+totalstressref 37241.467259
 pointgroupref C_1
 spacegroupref C_1
 nksibzref 8
-totaltimeref +1.32321
+totaltimeref 4.79

tests/integrate/187_PW_MD_SDFT_ALL_GPU/result.ref

@@ -1,5 +1,5 @@
-etotref -228.9492279657028
-etotperatomref -114.4746139829
+etotref -228.9492273621296
+etotperatomref -114.4746136811
 totalforceref 0.510260
-totalstressref 42801.474893
-totaltimeref 7.82
+totalstressref 42801.475682
+totaltimeref 5.50

tests/integrate/187_PW_SDFT_ALL_GPU/result.ref

@@ -1,5 +1,5 @@
-etotref -105.2612355454176907
+etotref -105.2612355454177191
 etotperatomref -52.6306177727
 totalforceref 197.906706
 totalstressref 254537.682905
-totaltimeref 20.82
+totaltimeref 11.36

tests/integrate/187_PW_SDFT_MALL_GPU/result.ref

@@ -1,5 +1,5 @@
-etotref -96.9361115889958853
-etotperatomref -48.4680557945
-totalforceref 248.975546
-totalstressref 230454.805813
-totaltimeref 5.17
+etotref -96.9361114247635811
+etotperatomref -48.4680557124
+totalforceref 248.974900
+totalstressref 230455.686659
+totaltimeref 3.58