vasprunOrbitalsPerION.ps1
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## This script is run in vasprunProjectedBands.ps1 #$xml= New-Object Xml #To load files bigger than 0.5GB. #$xml.Load((Convert-Path .\vasprun.xml)) #$xml = [xml](get-content .\vasprun.xml) #$NKPT=$xml.modeling.calculation.eigenvalues.array.set.set.set.Length $nOrbitals=$xml.modeling.calculation.projected.array.field.Count $nDOS_Fields=$xml.modeling.calculation.dos.partial.array.field.Count #number of fields in DOS $loc=Get-Location Write-Host "NAME: $name, TOTAL IONS: $ionTotal" -ForegroundColor Yellow [array]$head=$xml.modeling.calculation.projected.array.field $arrHead=[System.Collections.ArrayList]::new() #array for header Foreach($j in $bandInterval) { #Header #$NBANDS rom upper script $hval=Foreach($i in 0..$($head.Count-1)){"B$j`_$($head[$i].Trim())"} $hstr= $hval -join ' ' [void]$arrHead.Add($hstr) #[void] stops writing to terminal } $arrHead=$arrHead -join ' '; $headDOS=$xml.modeling.calculation.dos.partial.array.field -join ' ' #DOS Head #============================================================ Foreach($a in $ionstart..$($ionstart-(-$ionTotal)-1)){ #ions number loop $t_loop=[Diagnostics.Stopwatch]::StartNew() #Stopwatch $sw.WriteLine("#$name($sys)#$($a+1)#$arrHead") #Header, $sw opens from other file. $dsw.WriteLine("#$name($sys)#$($a+1)#$headDOS") #DOS header $moreSpins=$xml.modeling.calculation.projected.array.set.set.comment.EndsWith(2) #logic for spin block number if (-not $moreSpins) { #checks for number of spin blocks, runs if false, Invokes other script if true. #+++++++++++++++++Normal Block++++++++++++++++ #+++++++++++++++++Bands Projection++++++++++++++ For($i=$ibzkpt;$i -le $($NKPT-1);$i++){ #Kpoints loop #For ($e=$from; $e -le ($NBANDS-1); $e++) Foreach($e in $bandInterval){ #Bands number loop if($NION.Equals(1)){$arrSPD=$xml.modeling.calculation.projected.array.set.set.set[$i].set[$e].r.Trim() }Else{ #more than 1 ions $arrSPD=$xml.modeling.calculation.projected.array.set.set.set[$i].set[$e].r[$a].Trim() } $sw.Write(" $arrSPD ") #Writes on same line. } #bands block ends $sw.WriteLine() #Enters new line. } #$sw.Dispose(); #KPOINTS block ends $share=$perc; #update share for next #+++++++++++++++++DOS Projection++++++++++++++ if($NION.Equals(1)){$nE=[int]$xml.modeling.calculation.dos.partial.array.set.set.set.r.Count }Else{$nE=[int]$xml.modeling.calculation.dos.partial.array.set.set[0].set.r.Count} #counts nE Foreach($ii in 0..$($nE-1)){ #Energy Loop if($NION.Equals(1)){$arrDOS=$xml.modeling.calculation.dos.partial.array.set.set.set.r[$ii].Trim() }Else{ $arrDOS=$xml.modeling.calculation.dos.partial.array.set.set[$a].set.r[$ii].Trim() } $dsw.WriteLine("$arrDOS") }#$dsw.Dispose(); }Else{ #========Code Break=================== #+++++++++++++++++Spin Blocks++++++++++++++++ #+++++++++++++++++Bands Projection++++++++++++++ For($i=$ibzkpt;$i -le $($NKPT-1);$i++){ #Kpoints loop Foreach($e in $bandInterval){ #Bands number loop if($NION.Equals(1)){$arrSPD=$xml.modeling.calculation.projected.array.set.set[0].set[$i].set[$e].r.Trim() }Else{ #more than 1 ions. $arrSPD=$xml.modeling.calculation.projected.array.set.set[0].set[$i].set[$e].r[$a].Trim() } $sw.Write(" $arrSPD ") #Writes on same line. } #bands block ends $sw.WriteLine() #Enters new line. } #$sw.Dispose()#KPOINTS block ends #+++++++++++++++++DOS Projection++++++++++++++ if($NION.Equals(1)){$nE=[int]$xml.modeling.calculation.dos.partial.array.set.set.set[0].r.Count }Else{$nE=[int]$xml.modeling.calculation.dos.partial.array.set.set[0].set[0].r.Count} #counts nE Foreach($ii in 0..$($nE-1)){ #Energy Loop if($NION.Equals(1)){$arrDOS=$xml.modeling.calculation.dos.partial.array.set.set.set[0].r[$ii].Trim() }Else{ $arrDOS=$xml.modeling.calculation.dos.partial.array.set.set[$a].set[0].r[$ii].Trim() } $dsw.WriteLine("$arrDOS") }#$dsw.Dispose(); } $t_elapsed=$t_loop.Elapsed.TotalMinutes; $t_loop.Stop(); $eta=[Math]::Round($($t_elapsed*($NION-$a)),2); $percent= $([Math]::Floor($(100*($a+1)/($NION)))); Write-Progress "Calculating Projection of ION# $($a+1) ($name) ... [ETA: $eta Minutes]" -Status "$percent % Completed." -PercentComplete $percent }#Ends |