Merge pull request #1161 from lyb9812/TDDFT

fix : error in tddft codes

Author: dyzheng

source/module_esolver/esolver_ks_lcao_tddft.cpp

@@ -385,9 +385,8 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter)
         GlobalC::pot.set_vrs_tddft(istep);
     }
 
-    ///*
     // store wfc
-    if (this->conv_elec & istep >= 1)
+    if (istep >= 1 && this->conv_elec )
     {
         if (this->psi_laststep == nullptr)
 #ifdef __MPI
@@ -404,10 +403,11 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter)
             psi_laststep[0].get_pointer()[index] = tmp[index];
         if (istep > 1)
             this->cal_edm_tddft();
-    } //*/
+    }
 
-    if (this->conv_elec){
-    GlobalV::ofs_running
+    if (this->conv_elec)
+    {
+        GlobalV::ofs_running
             << "------------------------------------------------------------------------------------------------"
             << endl;
         GlobalV::ofs_running << "Eii : ";
@@ -421,7 +421,8 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter)
         GlobalV::ofs_running << endl;
         GlobalV::ofs_running
             << "------------------------------------------------------------------------------------------------"
-            << endl;}
+            << endl;
+    }
 }
 
 void ESolver_KS_LCAO_TDDFT::afterscf()

tests/integrate/601_NO_TDDFT_CO/result.ref

@@ -1,3 +1,6 @@
-etotref -608.8299122750818
-etotperatomref -304.4149561375
-totaltimeref +9.854
+etotref -608.8311405467066
+etotperatomref -304.4155702734
+totalforceref 16.350690
+totalstressref 30.173476
+totaltimeref 
++9.3149

tests/integrate/601_NO_TDDFT_CO_occ/result.ref

@@ -1,3 +1,6 @@
-etotref -608.8299122750868
-etotperatomref -304.4149561375
-totaltimeref +9.8552
+etotref -608.8311405467081
+etotperatomref -304.4155702734
+totalforceref 16.350690
+totalstressref 30.179960
+totaltimeref 
++9.25

tests/integrate/601_NO_TDDFT_H2/result.ref

@@ -1,3 +1,6 @@
-etotref -12.91747244061547
+etotref -12.91747244061541
 etotperatomref -6.4587362203
-totaltimeref +5.702
+totalforceref 44.953238
+totalstressref 79.612084
+totaltimeref 
++5.5515

tests/integrate/601_NO_TDDFT_O3/result.ref

@@ -1,3 +1,6 @@
-etotref -1338.693432449624
+etotref -1338.69343244963
 etotperatomref -446.2311441499
-totaltimeref +17.43
+totalforceref 13.319759
+totalstressref 54.934057
+totaltimeref 
++17.349