fix inconsistency in setting lower bound of wanted spectrum for chebyshev filtering

dsambit · dsambit · commit ceb05e33618b · 2024-04-21T14:49:07.000-04:00
diff --git a/utils/dftParameters.cc b/utils/dftParameters.cc
@@ -1260,7 +1260,7 @@ namespace dftfe
     useMixedPrecXTHXSpectrumSplit                  = false;
     useMixedPrecSubspaceRotRR                      = false;
     useMixedPrecCommunOnlyXTHXCGSO                 = false;
-    spectrumSplitStartingScfIter                   = 1;
+    spectrumSplitStartingScfIter                   = 0;
     useELPA                                        = false;
     constraintsParallelCheck                       = true;
     createConstraintsFromSerialDofhandler          = true;
@@ -2013,6 +2013,9 @@ namespace dftfe
       {
         spinMixingEnhancementFactor = 1.0;
       }
+
+    if (numCoreWfcRR == 0)
+      spectrumSplitStartingScfIter = 10000;
   }
 
 

Original file line number	Diff line number	Diff line change
`@@ -1260,7 +1260,7 @@ namespace dftfe`
`1260`	`1260`	`useMixedPrecXTHXSpectrumSplit = false;`
`1261`	`1261`	`useMixedPrecSubspaceRotRR = false;`
`1262`	`1262`	`useMixedPrecCommunOnlyXTHXCGSO = false;`
`1263`		`- spectrumSplitStartingScfIter = 1;`
	`1263`	`+ spectrumSplitStartingScfIter = 0;`
`1264`	`1264`	`useELPA = false;`
`1265`	`1265`	`constraintsParallelCheck = true;`
`1266`	`1266`	`createConstraintsFromSerialDofhandler = true;`
`@@ -2013,6 +2013,9 @@ namespace dftfe`
`2013`	`2013`	`{`
`2014`	`2014`	`spinMixingEnhancementFactor = 1.0;`
`2015`	`2015`	`}`
	`2016`	`+`
	`2017`	`+ if (numCoreWfcRR == 0)`
	`2018`	`+ spectrumSplitStartingScfIter = 10000;`
`2016`	`2019`	`}`
`2017`	`2020`
`2018`	`2021`