Version2/MainVR2.ps1
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$timer = [Diagnostics.Stopwatch]::StartNew() #Stopwatch #$InputFile=".\vasprun.xml" #This variable is supplied via function. #$SkipK,$MaxFilled, $MaxEmpty are provided from calling function Export-VR2 $XmlObject=(Read-AsXml -VasprunFile $InputFile) $loadtime=$timer.Elapsed.TotalSeconds Write-Host "$([Math]::Round($($loadtime),3)) seconds elapsed while loading vasprun.xml($([Math]::Round(((Get-Item $InputFile).length/1MB),3)) MB)" -ForegroundColor Cyan $timer.Stop(); $loc=Get-Location #Required $weights= Get-FillingWeights -XmlObject $XmlObject $info= Get-Summary -XmlObject $XmlObject $sys=$info.SYSTEM; $NION=$info.NION; $NBANDS=$info.NBANDS; $NKPTS= $info.NKPTS; $filled=$weights.Filled; Write-Host "▲ " -ForegroundColor Red -NoNewline Write-Host " SYSTEM: $sys, NIONS: $NION, NBANDS: $NBANDS, Filled: $filled, NKPTS: $($NKPTS-$ibzkpt) " -ForegroundColor White -BackgroundColor Red # Select Bands range. $skipB,$NBANDS=@(0,$info.NBANDS); # Collect all bands if NFilled and NEmpty not given if(-1 -ne $MaxFilled -and -1 -eq $MaxEmpty){ #check if only NFilled given. [int]$skipB,[int]$NBANDS=$(Get-SkipSelectBands -XmlObject $XmlObject -MaxFilled $MaxFilled); #update indices of bands. }elseif (-1 -ne $MaxEmpty -and -1 -eq $MaxFilled) { #check if only NEmpty given. [int]$skipB,[int]$NBANDS=$(Get-SkipSelectBands -XmlObject $XmlObject -MaxEmpty $MaxEmpty); #update indices of bands. }elseif(-1 -ne $MaxEmpty -and -1 -ne $MaxFilled){ #check if NFilled and NEmpty given. [int]$skipB,[int]$NBANDS=$(Get-SkipSelectBands -XmlObject $XmlObject -MaxFilled $MaxFilled -MaxEmpty $MaxEmpty); #update indices of bands. } #Bands selction of interval's loop ended. $filled=$filled-$skipB #Updating filled band with selected interval. $timer.Start() #starts timer again #===========Excluding Extra KPOINTS from IBZKPT, No effect on GGA Calculations======== if($SkipK -ne -1){ #check if $SkipK provided from calling function. $ibzkpt=$SkipK }Else{ $ibzkpt= Read-KptsToExclude -XmlObject $XmlObject } #==================================================================== Write-Host "$ibzkpt IBZKPT file's KPOINTS Excluded!" -ForegroundColor Yellow #=============Only DOS if in DOS Folder======================== if(($loc|Split-Path -Leaf).Contains('DOS') -or ($loc|Split-Path -Leaf).Contains('dos')){#Skipe Collection of Bands in DOS folder $ibzkpt=$ibzkpt;$NKPTS=+1;$skipB=0;$NBANDS=0;$filled=0;} #Updated minimal working values #============================================================== #GetBands and KPTS $KptsObject= Get-KPTS -XmlObject $XmlObject -SkipNKPTS $ibzkpt $BandsObject= Get-EigenVals -XmlObject $XmlObject -SkipNKPTS $ibzkpt -SkipSelectNBANDS $skipB,$NBANDS Write-Host "Writing file [Bands.txt] ..." -ForegroundColor Red Write-KptsBands -XmlObject $XmlObject -KptsObject $KptsObject -BandsObject $BandsObject #=========================Getting Min Max Energies========= $E_array=($BandsObject|Where-Object{$_ -notmatch 'B'})|ForEach-Object{ $_.Split()|Where-Object{$_ -and $_.Trim()}} $E_top=($E_array|Measure-Object -Maximum).Maximum $Band_1=(Get-EigenVals -XmlObject $XmlObject -SkipNKPTS $ibzkpt -SkipSelectNBANDS 0,1| Where-Object{$_ -notmatch 'B'}) $E_core=($Band_1|Measure-Object -Minimum).Minimum #=====================Main Part================================ Write-Host "Writing Total DOS on [tDOS.txt] ..." -ForegroundColor Red $tdos= Get-TotalDOS -XmlObject $XmlObject -SpinSet 1 #Automatically will write Spin polarized. Write-TotalDOS -TotalDOS $tdos Write-Host "Writing Partial DOS on [pDOS.txt] ..." -ForegroundColor Red Write-PartialDOS -XmlObject $XmlObject -SpinSet 1 #Automatically will write Spin polarized. Write-Host "Writing ALL-IONS Projections on [Projection.txt] in sequence ..." -ForegroundColor Red Write-Projection -SpinSet 1 -XmlObject $XmlObject -SkipNKPTS $ibzkpt -SkipSelectNBANDS $skipB,$NBANDS Write-Host @" Done ✔: $([Math]::Round($($timer.Elapsed.TotalSeconds),3)) seconds elapsed. "@ -ForegroundColor Cyan $timer.Stop() #close stopwatch $tTotal= [Math]::Round($($timer.Elapsed.TotalSeconds+$loadtime),3); Write-Host "The process completed in $tTotal seconds." -ForegroundColor Cyan if($NBANDS.Equals(0)){Remove-Item .\Bands.txt -Force -ErrorAction Ignore; Remove-Item .\Projection.txt -Force -ErrorAction Ignore;} # Remove unnecessary files #Write Information of system only in Bands Folder if($NBANDS.Equals(0)){ Write-Host "If NBANDS =0 or in DOS folder, no bands are collected! E-fermi is written in header of tDOS.txt" -ForegroundColor Red }Else{ $infoFile= New-Item .\SysInfo.py -Force #Create file Write-Host "Writing System information on file [$($infoFile.BaseName)] ..." -ForegroundColor Yellow -NoNewline $ElemIndex=$info.ElemIndex -Join ', '; $ElemName=$info.ElemName -Join ', '; #Elements Names and Indices Intervals $infoString= @" SYSTEM, NKPTS, NBANDS, NFILLED, TypeION=[`'$sys`', $($NKPTS-$ibzkpt), $NBANDS, $filled, $($info.TypeION)]; NION, nField_Projection, E_Fermi, ISPIN=[$NION, $($info.nField_Projection), $($info.E_Fermi), $($info.ISPIN)]; ElemIndex=[$ElemIndex]; ElemName=[$ElemName]; E_core=$E_core; E_top=$E_top; "@ $infoString|Set-Content $infoFile #Here-String written on file # Crsytal System Information file. $volume=$info.V $basis=$info.Basis;$recbasis=$info.RecBasis; $basis=$basis -join '],[' $recbasis=$recbasis -join '],[' $LatticeString=@" basis=[[$($basis)]]; rec_basis=[[$($recbasis)]]; volume= $($volume); "@ $LatticeString|Add-Content $infoFile } #Writing of SysInfo Ends. Write-Host " Done ✔😎😍✔" Write-Host "▼ " -ForegroundColor Blue -NoNewline Write-Host " SYSTEM: $sys, NIONS: $NION, NBANDS: $NBANDS, Filled: $filled, NKPTS: $($NKPTS-$ibzkpt)" -ForegroundColor White -BackgroundColor Blue Write-Host "Files Generated: " -ForegroundColor Green -NoNewline $listFiles=Get-ChildItem -Name *.txt Write-Host $listFiles -Separator ' ' -ForegroundColor Yellow #Done |