Fix: 1. only init wfc once for MD and relax; 2. reset PW_DIAG_THR every Ionic step. 3. 17 test cases reference updated

dyzheng · dyzheng · commit ba97bd5e3067 · 2022-04-20T20:36:54.000+08:00
diff --git a/source/module_hsolver/diago_cg.cpp b/source/module_hsolver/diago_cg.cpp
@@ -35,6 +35,7 @@ void DiagoCG::diag_mock(psi::Psi<std::complex<double>> &phi, double *eigenvalue_
     this->dmx = phi.get_nbasis();
     this->n_band = phi.get_nbands();
     this->eigenvalue = eigenvalue_in;
+    ModuleBase::GlobalFunc::ZEROS(this->eigenvalue, this->n_band);
 
     /// record for how many loops in cg convergence
     double avg = 0.0;
diff --git a/source/src_ions/ions.cpp b/source/src_ions/ions.cpp
@@ -343,7 +343,7 @@ void Ions::reset_after_relax(const int& istep)
 	GlobalC::pot.init_pot( istep, GlobalC::pw.strucFac );
 
 	GlobalV::ofs_running << " Setup the new wave functions?" << std::endl;
-	GlobalC::wf.wfcinit();
+	//GlobalC::wf.wfcinit();
 }
 void Ions::reset_after_cellrelax(int& f_step, int& s_step)
 {
diff --git a/source/src_pw/run_md_pw.cpp b/source/src_pw/run_md_pw.cpp
@@ -102,7 +102,7 @@ void Run_MD_PW::md_ions_pw(ModuleESolver::ESolver *p_esolver)
             GlobalC::pot.init_pot(verlet->step_, GlobalC::pw.strucFac);
             
             // new wave functions
-            GlobalC::wf.wfcinit();
+            //GlobalC::wf.wfcinit();
 
             // update force and virial due to the update of atom positions
             MD_func::force_virial(p_esolver, verlet->step_, verlet->mdp, verlet->ucell, verlet->potential, verlet->force, verlet->virial);
diff --git a/source/src_pw/threshold_elec.cpp b/source/src_pw/threshold_elec.cpp
@@ -86,6 +86,13 @@ void Threshold_Elec::update_pw_diag_thr(const int &iter)
 		}
 
     }
+    else
+    {
+        if(GlobalV::CALCULATION=="md"||GlobalV::CALCULATION=="relax"||GlobalV::CALCULATION=="cell-relax")
+        {
+            GlobalV::PW_DIAG_THR = std::max(GlobalV::PW_DIAG_THR, INPUT.pw_diag_thr);
+        }
+    }
     return;
 }
 
diff --git a/tests/integrate/108_PW_RE/result.ref b/tests/integrate/108_PW_RE/result.ref
@@ -1,5 +1,5 @@
-etotref -211.5049348072273858
-etotperatomref -105.7524674036
-totalforceref 5.333244
-totalstressref 831.312161
-totaltimeref +0.82470
+etotref -211.5049348009860921
+etotperatomref -105.7524674005
+totalforceref 5.333906
+totalstressref 831.302656
+totaltimeref +1.12711
diff --git a/tests/integrate/108_PW_RE_MB/result.ref b/tests/integrate/108_PW_RE_MB/result.ref
@@ -1,4 +1,4 @@
-etotref -211.6198578547672184
-etotperatomref -105.8099289274
-totalforceref 6.582534
-totaltimeref 0.67360
+etotref -211.6198578527780114
+etotperatomref -105.8099289264
+totalforceref 6.583242
+totaltimeref 1.04643
diff --git a/tests/integrate/108_PW_RE_MG/result.ref b/tests/integrate/108_PW_RE_MG/result.ref
@@ -1,4 +1,4 @@
-etotref -210.7981143004323030
-etotperatomref -105.3990571502
-totalforceref 25.502706
-totaltimeref 0.63231
+etotref -210.7981143000803286
+etotperatomref -105.3990571500
+totalforceref 25.502220
+totaltimeref 0.81761
diff --git a/tests/integrate/109_PW_CR/result.ref b/tests/integrate/109_PW_CR/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8220727419407581
-etotperatomref -105.9110363710
-totalforceref 0.000046
-totalstressref 348.864353
-totaltimeref +0.72742
+etotref -211.8220727461786623
+etotperatomref -105.9110363731
+totalforceref 0.000060
+totalstressref 348.831786
+totaltimeref +1.22228
diff --git a/tests/integrate/109_PW_CR_fix_a/result.ref b/tests/integrate/109_PW_CR_fix_a/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8207678645103726
-etotperatomref -105.9103839323
-totalforceref 0.046640
-totalstressref 355.693369
-totaltimeref +1.58581
+etotref -211.8207812297203532
+etotperatomref -105.9103906149
+totalforceref 0.046304
+totalstressref 355.720592
+totaltimeref +1.22281
diff --git a/tests/integrate/109_PW_CR_fix_ab/result.ref b/tests/integrate/109_PW_CR_fix_ab/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8190843580214846
-etotperatomref -105.9095421790
-totalforceref 0.065762
-totalstressref 360.024885
-totaltimeref +1.56269
+etotref -211.8190977238703852
+etotperatomref -105.9095488619
+totalforceref 0.064928
+totalstressref 360.085170
+totaltimeref +1.20929
diff --git a/tests/integrate/109_PW_CR_fix_ac/result.ref b/tests/integrate/109_PW_CR_fix_ac/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8190843231361953
-etotperatomref -105.9095421616
-totalforceref 0.065806
-totalstressref 360.020296
-totaltimeref +1.56614
+etotref -211.8190976888836303
+etotperatomref -105.9095488444
+totalforceref 0.064980
+totalstressref 360.080949
+totaltimeref +1.21303
diff --git a/tests/integrate/109_PW_CR_fix_b/result.ref b/tests/integrate/109_PW_CR_fix_b/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8207678536984133
-etotperatomref -105.9103839268
-totalforceref 0.046662
-totalstressref 355.700355
-totaltimeref +1.62886
+etotref -211.8207812192243580
+etotperatomref -105.9103906096
+totalforceref 0.046224
+totalstressref 355.722719
+totaltimeref +1.23053
diff --git a/tests/integrate/109_PW_CR_fix_bc/result.ref b/tests/integrate/109_PW_CR_fix_bc/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8190843424089849
-etotperatomref -105.9095421712
-totalforceref 0.065532
-totalstressref 360.030957
-totaltimeref +1.52568
+etotref -211.8190977082276731
+etotperatomref -105.9095488541
+totalforceref 0.065026
+totalstressref 360.080238
+totaltimeref +1.23848
diff --git a/tests/integrate/109_PW_CR_fix_c/result.ref b/tests/integrate/109_PW_CR_fix_c/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8207678703479360
-etotperatomref -105.9103839352
-totalforceref 0.046506
-totalstressref 355.699480
-totaltimeref +1.59702
+etotref -211.8207812358708679
+etotperatomref -105.9103906179
+totalforceref 0.046272
+totalstressref 355.720757
+totaltimeref +1.21472
diff --git a/tests/integrate/109_PW_CR_fix_volume/result.ref b/tests/integrate/109_PW_CR_fix_volume/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8484410668845044
-etotperatomref -105.9242205334
-totalforceref 1.657758
-totalstressref 397.924123
-totaltimeref +1.51646
+etotref -211.8484544306434998
+etotperatomref -105.9242272153
+totalforceref 1.658732
+totalstressref 397.832826
+totaltimeref +1.19204
diff --git a/tests/integrate/109_PW_CR_moveatoms/result.ref b/tests/integrate/109_PW_CR_moveatoms/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8220593792576096
-etotperatomref -105.9110296896
-totalforceref 0.000046
-totalstressref 348.864357
-totaltimeref +1.38640
+etotref -211.8220727461786623
+etotperatomref -105.9110363731
+totalforceref 0.000060
+totalstressref 348.831786
+totaltimeref +1.21771
diff --git a/tests/integrate/120_PW_KP_MD_FIRE/result.ref b/tests/integrate/120_PW_KP_MD_FIRE/result.ref
@@ -1,5 +1,5 @@
-etotref -211.7811196630946426
-etotperatomref -105.8905598315
-totalforceref 2.488928
-totalstressref 438.340492
-totaltimeref +0.75608
+etotref -211.7811196632030146
+etotperatomref -105.8905598316
+totalforceref 2.488852
+totalstressref 438.345326
+totaltimeref +1.00831
diff --git a/tests/integrate/120_PW_KP_MD_NVE/result.ref b/tests/integrate/120_PW_KP_MD_NVE/result.ref
@@ -1,5 +1,5 @@
-etotref -211.7811196630946426
-etotperatomref -105.8905598315
-totalforceref 2.488928
-totalstressref 438.340492
-totaltimeref +0.81354
+etotref -211.7811196632030146
+etotperatomref -105.8905598316
+totalforceref 2.488852
+totalstressref 438.345326
+totaltimeref +1.00976
diff --git a/tests/integrate/120_PW_KP_MD_NVT/result.ref b/tests/integrate/120_PW_KP_MD_NVT/result.ref
@@ -1,5 +1,5 @@
-etotref -211.7844289597302634
-etotperatomref -105.8922144799
-totalforceref 2.079832
-totalstressref 427.615125
-totaltimeref +0.74218
+etotref -211.7844289596574754
+etotperatomref -105.8922144798
+totalforceref 2.079716
+totalstressref 427.620463
+totaltimeref +1.01257
diff --git a/tests/integrate/170_PW_MD_1O/result.ref b/tests/integrate/170_PW_MD_1O/result.ref
@@ -1,5 +1,5 @@
-etotref -211.7989764183330408
-etotperatomref -105.8994882092
-totalforceref 0.673690
-totalstressref 387.297991
-totaltimeref +1.30228
+etotref -211.7989767552216165
+etotperatomref -105.8994883776
+totalforceref 0.673666
+totalstressref 387.295282
+totaltimeref +1.49023
diff --git a/tests/integrate/170_PW_MD_2O/result.ref b/tests/integrate/170_PW_MD_2O/result.ref
@@ -1,5 +1,5 @@
-etotref -211.7989763501604443
-etotperatomref -105.8994881751
-totalforceref 0.674650
-totalstressref 387.345104
-totaltimeref +1.21653
+etotref -211.7989768004593714
+etotperatomref -105.8994884002
+totalforceref 0.674632
+totalstressref 387.327664
+totaltimeref +1.46934

Original file line number	Diff line number	Diff line change
`@@ -343,7 +343,7 @@ void Ions::reset_after_relax(const int& istep)`
`343`	`343`	`GlobalC::pot.init_pot( istep, GlobalC::pw.strucFac );`
`344`	`344`
`345`	`345`	`GlobalV::ofs_running << " Setup the new wave functions?" << std::endl;`
`346`		`- GlobalC::wf.wfcinit();`
	`346`	`+ //GlobalC::wf.wfcinit();`
`347`	`347`	`}`
`348`	`348`	`void Ions::reset_after_cellrelax(int& f_step, int& s_step)`
`349`	`349`	`{`
Original file line number	Diff line number	Diff line change
`@@ -86,6 +86,13 @@ void Threshold_Elec::update_pw_diag_thr(const int &iter)`
`86`	`86`	`}`
`87`	`87`
`88`	`88`	`}`
	`89`	`+ else`
	`90`	`+ {`
	`91`	`+ if(GlobalV::CALCULATION=="md"\|\|GlobalV::CALCULATION=="relax"\|\|GlobalV::CALCULATION=="cell-relax")`
	`92`	`+ {`
	`93`	`+ GlobalV::PW_DIAG_THR = std::max(GlobalV::PW_DIAG_THR, INPUT.pw_diag_thr);`
	`94`	`+ }`
	`95`	`+ }`
`89`	`96`	`return;`
`90`	`97`	`}`
`91`	`98`