Version2/ExtractXml.psm1
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#Version 2 of Vasp2Visual that allows automatic collection of Spin Ploarized calculations as well as #getting individual spin sets by dedicated functions. function Get-EigenVals { [cmdletbinding()] param ( # Insert a powershell xml object after it is read as [xml] using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject, # Insert Number of useless KPOINTS to skip [Parameter()][Int]$SkipNKPTS = 0, # Insert How many Bands to skip and then how many to select seperated by comma. By Default, # it collects all bands if not provided. [Parameter()][array]$SkipSelectNBANDS ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} if (!$SkipSelectNBANDS) {$SkipSelectNBANDS = Get-SkipSelectBands -XmlObject $XmlObject} Write-Progress "Collecting Bands ..." $skip=[int]$SkipNKPTS;$range=@($SkipSelectNBANDS); $XmlEig=$XmlObject.modeling.calculation.eigenvalues.array.set $head=$(For($i=$range[0]+1;$i -le $range[1]+$range[0];$i++){"{0,6}{1,-6}" -f "","B$i"}) -join " " if($XmlEig.ChildNodes.Count -eq 2){ $eig1=($XmlEig.set[0].set|Select-Object -Property r) $eig2=($XmlEig.set[1].set|Select-Object -Property r) $eval=($eig1,$eig2)|ForEach-Object{$head;$_|Select-Object -Skip $skip| ForEach-Object{($_.r|Select-Object -Skip $range[0] -First $range[1]| Foreach-Object{ "{0,12:N4}" -f $(($_.Split()|where-Object{$_})[0])}) -join " "} } }Else{ $eig=($XmlEig.set.set|Select-Object -Property r) $eval=$eig|Select-Object -Skip $skip| ForEach-Object{($_.r|Select-Object -Skip $range[0] -First $range[1]| Foreach-Object{ "{0,12:N4}" -f (($_.Split()|where-Object{$_})[0])}) -join " "} $eval=$head,$eval|ForEach-Object{$_} #expanding next object. } return $eval } } function Get-KPTS { [cmdletbinding()] param ( # Insert a powershell xml object after it is read as [xml] using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject, # Insert Number of useless KPOINTS to skip [Parameter()][Int]$SkipNKPTS=0 ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} Write-Progress "Collecting KPTS ..." [float]$sum=0.00001; $skip=[int]$SkipNKPTS; $old=$XmlObject.modeling.kpoints.varray.v[0].trim().split()|Where-Object{$_} $kpt=($XmlObject.modeling.kpoints.varray[0]|Select-Object -Property v) $skpt=($kpt|ForEach-Object{$_.v}|Select-Object -Skip $skip) $skpt|ForEach-Object{ $com=$_.Split()|Where-Object {$_} $cr1=[Math]::pow(($com[0]-$old[0]),2); $cr2=[Math]::pow(($com[1]-$old[1]),2); $cr3=[Math]::pow(($com[2]-$old[2]),2) $val=[Math]::Round([Math]::Sqrt($cr1+$cr2+$cr3),6) if($skpt.IndexOf($_) -eq 0){$ref=$val} $old=$com; $sum+=$val; $value= "{0,9:n4}" -f $([Math]::Round($($sum-$ref),4)) $k_array=($("{0,45}" -f $_.Trim()),$value) -join "" return $k_array } } } function Write-KptsBands { [cmdletbinding()] param ( # Insert a powershell xml object after it is read as [xml] using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject, # Insert Number of useless KPOINTS to skip [Parameter()][Int]$SkipNKPTS = 0, # Insert How many Bands to skip and then how many to select seperated by comma. By Default, # it collects all bands upto 9999 if not provided. [Parameter()][array]$SkipSelectNBANDS = (0,9999) ) Process{ if (!$XmlObject) {$XmlObject = Read-AsXml} Write-Progress "Writing bands and kpoints on [Bands.txt] ..." $skipk = Read-KptsToExclude -XmlObject $XmlObject $KptsObject = Get-KPTS -XmlObject $XmlObject -SkipNKPTS $skipk $BandsObject = Get-EigenVals -XmlObject $XmlObject -SkipNKPTS $skipk -SkipSelectNBANDS $SkipSelectNBANDS $sys = $((Get-Summary -XmlObject $XmlObject).SYSTEM) #Get System automatically $loc = Get-Location #location is manadatory for streamwriter. $filew = Join-Path -Path $loc -ChildPath "Bands.txt" $bandswriter = New-Object System.IO.StreamWriter $filew if($KptsObject.Count*2 -eq $BandsObject.Count-2){ #check Spin-polarized $new_kp=[System.Collections.ArrayList]@($("{0,-17}{1,7}{2,17}{3,11}{4,2}" -f "#$sys#su#kx","ky","kz","k","")) $KptsObject|ForEach-Object{[void]$new_kp.Add($_)} [void]$new_kp.Add($("{0,-17}{1,7}{2,17}{3,11}{4,2}" -f "#$sys#sd#kx","ky","kz","k","")) $KptsObject|ForEach-Object{[void]$new_kp.Add($_)} Write-Host " DataShape: (ISPIN*[NKPTS],NBANDS)" }Else{ $new_kp=[System.Collections.ArrayList]@($("{0,-17}{1,7}{2,17}{3,11}{4,2}" -f "#$sys#kx","ky","kz","k","")) $KptsObject|ForEach-Object{[void]$new_kp.Add($_)} Write-Host " DataShape: (NKPTS,NBANDS)" } For($i=0;$i -lt $BandsObject.Count;$i++){ $line=($new_kp[$i],$BandsObject[$i]) -join "" $bandswriter.WriteLine($line) } $bandswriter.Flush(); $bandswriter.Close(); } } function Get-Summary { [cmdletbinding()] param ( # Insert powershell xml object. Get it using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} Write-Progress "Extracting System Information ..." $EigSets=$XmlObject.modeling.calculation.eigenvalues.array.set.ChildNodes.Count if($EigSets -eq 2){ $NBANDS=$XmlObject.modeling.calculation.eigenvalues.array.set.set[0].set[0].r.Count }elseif ($EigSets -eq 1) { $NBANDS=$XmlObject.modeling.calculation.eigenvalues.array.set.set.set[0].r.Count } $ISPIN=$EigSets $sys=$XmlObject.modeling.incar.i[0].'#text'.Trim() $NKPT=$XmlObject.modeling.kpoints.varray[0].v.Count $NION=[int]$XmlObject.modeling.atominfo.atoms.Trim() $TypeION=[int]$XmlObject.modeling.atominfo.types.Trim() $eFermi=[Math]::Round($($XmlObject.modeling.calculation.dos.i.'#text'.Trim()),4) $nOrbitals=$XmlObject.modeling.calculation.projected.array.field.Count $nDOS_Fields=$XmlObject.modeling.calculation.dos.partial.array.field.Count #Get ions range for projrction. $ElemIndex=@(); $ElemIndex+=0; $ElemName=@(); For($n=0; $n -lt $TypeION; $n++){ if($TypeION.Equals(1)){ #check if only one ion. $name=$XmlObject.modeling.atominfo.array[1].set.rc.c[1].Trim() [int]$ionTotal=$XmlObject.modeling.atominfo.array[1].set.rc.c[0] }Else{ #more than 1 ions. $name=$XmlObject.modeling.atominfo.array[1].set.rc[$n].c[1].Trim() [int]$ionTotal=$XmlObject.modeling.atominfo.array[1].set.rc[$n].c[0] } $ElemIndex+=$($ElemIndex[-1]+$ionTotal); $ElemName+="`'$name`'" } # INCAR $incar = $XmlObject.modeling.incar.i | ForEach-Object{ "{0,-12:n} = '{1}'" -f $_.name,$_.'#text'.Trim()} # Fields $dos_field = $XmlObject.modeling.calculation.dos.partial.array.field $pro_field = $dos_field| Select-Object -Skip 1 | ForEach-Object{"'{0}'" -f $_.Trim()} $fields = "[{0}]" -f $($pro_field -join ", ") #Structure $volume=$XmlObject.GetElementsByTagName('structure').crystal[-1].i.'#text'.Trim() $basis=$XmlObject.GetElementsByTagName('structure').crystal.varray[-2].v| ForEach-Object{ ($_.Split()| Where-Object {$_}) -join ","} $rec_basis=$XmlObject.GetElementsByTagName('structure').crystal.varray[-1].v| ForEach-Object{ ($_.Split()| Where-Object {$_}) -join ","} $pos = $XmlObject.GetElementsByTagName('structure').varray[-1].v | ForEach-Object{ ($_.Split()| Where-Object {$_}) -join ","} # Nelectrons $NELECT = $XmlObject.modeling.parameters.separator.i| ForEach-Object{ if($_.name.contains('NELECT')){ [int]$_.'#text'}} return [ordered]@{ISPIN=$ISPIN;NBANDS=$NBANDS;SYSTEM=$sys;NKPTS=$NKPT; NION=$NION;TypeION=$TypeION;E_Fermi=$eFermi;NELECT=$NELECT; nField_Projection=$nOrbitals;nField_DOS=$nDOS_Fields; ElemIndex=$ElemIndex; ElemName=$ElemName;INCAR=$incar;fields=$fields; V=$volume;Basis=$basis;RecBasis=$rec_basis;Positions=$pos} } } function Read-AsXml { [cmdletbinding()] param ( # Insert path or url to vasprun.xml file. By default it is current folder. # This is kept seperate to load xml once and use in other commands. [Parameter(ValueFromPipeline=$true)]$VasprunFile = "./vasprun.xml" ) Process { Write-Progress "Reading $VasprunFile ..." if($VasprunFile.ToString().Contains('vasprun.xml')){ $XmlObject= New-Object Xml #To load files bigger than 0.5GB. $XmlObject.Load((Convert-Path $VasprunFile)) return $XmlObject }Else{ Write-Host "System can not convert given path/url.Provide a path that ends with 'vasprun.xml'" -ForegroundColor Red; exit } } } function Read-KptsToExclude { [cmdletbinding()] param ( # Insert powershell xml object. Get it using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} $weights=$XmlObject.modeling.kpoints.varray[1].v; $count=0 $match=$XmlObject.modeling.kpoints.varray[1].v[-1] #Last point as match foreach($weight in $weights){ if($weight.Contains($match)){$count+=1}} $ibzkpt=[int]((Get-Summary -XmlObject $XmlObject).NKPTS-$count) #Points to exclude. return $ibzkpt } } ##Total Density of states. function Get-TotalDOS { [cmdletbinding()] param ( # Insert powershell xml object. Get it using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject, # Insert Index of the set of spin blocks. Default is 0. [Parameter()][int]$SpinSet=1 ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} $SpinSetIndex=$SpinSet-1 Write-Progress "Collecting Total DOS ..." $SpinSets=$XmlObject.modeling.calculation.dos.total.array.set.ChildNodes.Count #check spin block $info=Get-Summary -XmlObject $XmlObject if($SpinSets -eq 1){ $head="#$($info.SYSTEM)#Energy TotDOS IntegDOS#E_Fermi=$($info.E_Fermi)" $val=$XmlObject.modeling.calculation.dos.total.array.set.set.r; $tdos=$head,$val Write-Host " DataShape: (GridSize,Fields)" }elseif($SpinSets -eq 2){ $head1="#$($info.SYSTEM)#SpinUp#Energy TotDOS IntegDOS#E_Fermi=$($info.E_Fermi)" $val1=$XmlObject.modeling.calculation.dos.total.array.set.set[0].r $head2="#$($info.SYSTEM)#SpinDown#Energy TotDOS IntegDOS#E_Fermi=$($info.E_Fermi)" $val2=$XmlObject.modeling.calculation.dos.total.array.set.set[1].r $tdos=$head1,$val1,$head2,$val2 Write-Host " DataShape: (ISPIN*[GridSize],Fields)" }elseif($SpinSets -ne 2 -and $SpinSets -ne 1){ $head="#$($info.SYSTEM)#SpinSet$($SpinSet)#Energy TotDOS IntegDOS#E_Fermi=$($info.E_Fermi)" $val=$XmlObject.modeling.calculation.dos.total.array.set.set[$SpinSetIndex].r; $tdos=$head,$val Write-Host " DataShape: (GridSize,Fields)" } return $tdos } } function Write-TotalDOS { [cmdletbinding()] param ( # Insert powershell xml object. Get it using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject, # Insert Index of the set of spin blocks. Default is 0. [Parameter()][int]$SpinSet = 1 ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} Write-Progress "Writing Total DOS on [tDOS.txt] ..." $loc=(Get-Location) #for streamwriter. $filew = Join-Path -Path $loc -ChildPath "tDOS.txt" $tsw = New-Object System.IO.StreamWriter $filew #writer for DOS Get-TotalDOS -XmlObject $XmlObject -SpinSet 1 | ForEach-Object{$_}|ForEach-Object{$tsw.WriteLine($_)} #expand and write. $tsw.Flush();$tsw.Close(); } } function Get-BandsProSet { [cmdletbinding()] param ( # Insert a powershell xml object after it is read as [xml] using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject, # Inset Set Number of Spin Block you want. [Parameter()][int]$SpinSet=1, # Insert Number of useless KPOINTS to skip [Parameter()][Int]$SkipNKPTS=0, # Insert How many Bands to skip and then how many to select seperated by comma. By Default, # it collects all bands using function Get-Summary [Parameter()][array]$SkipSelectNBANDS ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} if (!$SkipSelectNBANDS) {$SkipSelectNBANDS = Get-SkipSelectBands -XmlObject $XmlObject} $skip=[int]$SkipNKPTS;$range=@($SkipSelectNBANDS); $Values=Get-Summary -XmlObject $XmlObject [int]$NION=$Values.NION [int]$NBANDS=$range[1] [int]$NKPTS=$Values.NKPTS-$skip [int]$ISPIN=$Values.ISPIN $sys=$Values.SYSTEM Write-Progress "Collecting Bands Projection of Spin Set $SpinSet ..." $xmlP=$XmlObject.GetElementsByTagName('projected').array.set $SpinSetIndex=$SpinSet-1 if($xmlP.ChildNodes.Count -eq 1){ $SelectSet=$xmlP.set.set $set=1 #To return info when you enter wrong spin set. }Else{$SelectSet=$xmlP.set[$SpinSetIndex].set $set=$SpinSet #To return actual set } $xmlK=$SelectSet| Select-Object -Skip $skip #SkipK $Pros=$xmlK| ForEach-Object { #Kpoints loop $_.set|Select-Object -Skip $range[0] -First $range[1]| ForEach-Object{ #Bands Number Loop $_.r | ForEach-Object{ #Ions number loop $_ } #ions } #Bands } #Kpoints #Arranges IONS set in order. if($null -ne $Pros){ $N_set=For($n=0;$n -lt $NION;$n++){ For($i=$n;$i -lt $NKPTS*$NBANDS*$NION;$i+=$NION){ $Pros[$i] } } #Joins Bands and Final is (NKPTS*NION,NBANDS*nProjections) data set. $K_set=For($b=0;$b -lt $NBANDS*$NKPTS*$NION;$b+=$NBANDS){ $N_set[$b..($b+$NBANDS-1)] -join "`t" } }Else{ $K_set=@() #return empty array } $Fields=$XmlObject.GetElementsByTagName('projected').array.field| ForEach-Object{$_.Trim()} $shape="(NION*[NKPTS],NBANDS*[Fields])" return [ordered]@{SYSTEM=$sys;Fields=$Fields; NBANDS=$NBANDS;NKPTS=$NKPTS;NION=$NION; ISPIN=$ISPIN; SpinSet=$set; Data=$K_set; ShapeOfData=$shape;SkipSelectNBANDS=$range;} } } function Get-PartialDOS { [cmdletbinding()] param ( # Insert a powershell xml object after it is read as [xml] using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject, # Inset Set Number of Spin Block you want. [Parameter()][int]$SpinSet=1 ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} Write-Progress "Collecting Partial DOS of Spin Set $SpinSet ..." $ions=$XmlObject.GetElementsByTagName('partial').array.set.ChildNodes $info=Get-Summary -XmlObject $XmlObject $SpinSetIndex=$SpinSet-1 if($info.NION -eq 1){ #One ION if($ions.ChildNodes.Count -eq 1){ #One Spin Set $Data=$ions.set.r $set=1 #To Identify which set you get irrespective of input set }Else{ #More than One Spin Sets $Data=$ions.set[$SpinSetIndex].r $set=$SpinSet #Your Input Set } }Else{ #More than one IONS if($ions[0].ChildNodes.Count -eq 1){ #One Spin Set $Data=$ions| ForEach-Object { $_.set.r } $set=1 #To Identify which set you get irrespective of input set }Else{ #More than One Spin Sets $Data=$ions| ForEach-Object { $_.set[$SpinSetIndex].r } $set=$SpinSet #Your Input set } } if(!$Data[0]){$Data=@()} #if out of range spin set entered, return empty data $dosFields=$XmlObject.GetElementsByTagName('partial').array.field | ForEach-Object{$_.Trim()} $ngrid=$Data.Count/$info.NION #Energy grid size. $shape="(NION*[GridSize],Fields)" return [ordered]@{SYSTEM=$info.SYSTEM;Fields=$dosFields;NION=$info.NION; ISPIN=$info.ISPIN; GridSize=$ngrid;SpinSet=$set;Data=$Data; ShapeOfData=$shape; } } } function Write-PartialDOS { [cmdletbinding()] param ( # Insert PartialDOS object from Get-PartialDOS command [Parameter(ValueFromPipeline=$true)][xml]$XmlObject, [Parameter()][int]$SpinSet=1 # Inset Set Number of Spin Block you want. ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} $loc=(Get-Location) #for streamwriter. $filew = Join-Path -Path $loc -ChildPath "pDOS.txt" $info=Get-Summary -XmlObject $XmlObject if($info.ISPIN -eq 1 -and $SpinSet -eq 1){ #Avoid writing else. Write-Progress "Writing Partial DOS on [pDOS.txt] ..." $psw = New-Object System.IO.StreamWriter $filew #writer for Partial DOS $dosUp=(Get-PartialDOS -XmlObject $XmlObject -SpinSet 1) $head="#$($dosUp.SYSTEM),Fields: [$($dosUp.Fields)], Shape: (NION*[GridSize],Fields) = ($($dosUp.NION)*[$($dosUp.GridSize)],$($dosUp.Fields.Count))" $psw.WriteLine($head) $dosUp.Data| ForEach-Object{$psw.WriteLine($_)} $psw.Flush();$psw.Close(); Write-Host " DataShape: (NION*[GridSize],Fields)" } if($info.ISPIN -eq 2 -and $SpinSet -eq 1){ #Avoid writing else. Write-Progress "Writing Partial DOS Up/Down on [pDOS.txt] ..." $psw = New-Object System.IO.StreamWriter $filew #writer for Partial DOS $dosUp=(Get-PartialDOS -XmlObject $XmlObject -SpinSet 1) $dosDown=(Get-PartialDOS -XmlObject $XmlObject -SpinSet 2) $head="#$($dosUp.SYSTEM),Fields: [$($dosUp.Fields)], Shape: (ISPIN*[NION*[GridSize]],Fields) = (2*$($dosUp.NION)*[$($dosUp.GridSize)],$($dosUp.Fields.Count))" $psw.WriteLine($head) $dosUp.Data| ForEach-Object{$psw.WriteLine($_)} $dosDown.Data| ForEach-Object{$psw.WriteLine($_)} $psw.Flush();$psw.Close(); Write-Host " DataShape: (ISPIN*[NION*[GridSize]],Fields)" } if($SpinSet -ne 1){ #Avoid writing else. $dos=(Get-PartialDOS -XmlObject $XmlObject -SpinSet $SpinSet) $head="#$($dos.SYSTEM),Fields: [$($dos.Fields)], SpinSet: $($dos.SpinSet), Shape: (NION*[GridSize],Fields) = ($($dos.NION)*[$($dos.GridSize)],$($dos.Fields.Count))" $endName="Spin"+$dos.SpinSet + "Dos.txt" $filew = Join-Path -Path $loc -ChildPath $endName Write-Progress "Writing Partial DOS on [$filew] ..." $ssw = New-Object System.IO.StreamWriter $filew #writer for Partial DOS $ssw.WriteLine($head) $dos.Data| ForEach-Object{$ssw.WriteLine($_)} $ssw.Flush();$ssw.Close(); Write-Host " DataShape: (NION*[GridSize],Fields)" } } } function Write-Projection { [cmdletbinding()] param ( # Insert a powershell xml object after it is read as [xml] using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject, #Insert Spin Set you want to compute. [Parameter()][int]$SpinSet = 1, [Parameter()][Int]$SkipNKPTS = 0, # Insert How many Bands to skip and then how many to select seperated by comma. By Default, # it collects all bands using upto 9999 if not given. [Parameter()][array]$SkipSelectNBANDS ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} if (!$SkipSelectNBANDS) {$SkipSelectNBANDS = Get-SkipSelectBands -XmlObject $XmlObject} $skip=[int]$SkipNKPTS;$range=@($SkipSelectNBANDS); $info=(Get-Summary -XmlObject $XmlObject) $loc=Get-Location #location is manadatory for streamwriter. $filew = Join-Path -Path $loc -ChildPath "Projection.txt" if($info.ISPIN -eq 1 -and $SpinSet -eq 1){ #Avoid writing else. Write-Progress "Writing Bands Projection on [Projection.txt] ..." $psw = New-Object System.IO.StreamWriter $filew #writer for Projection $proUp=$(Get-BandsProSet -XmlObject $XmlObject -SkipNKPTS $skip -SkipSelectNBANDS $range[0],$range[1] -SpinSet 1) $head="#$($proUp.SYSTEM),Fields: [$($proUp.Fields)], Shape: (NION*[NKPTS],NBANDS*[Fields]) = ($($proUp.NION)*[$($proUp.NKPTS)],$($proUp.NBANDS)*[$($proUp.Fields.Count)])" $psw.WriteLine($head) $proUp.Data| ForEach-Object{$psw.WriteLine($_)} $psw.Flush();$psw.Close(); Write-Host " DataShape: (NION*[NKPTS],NBANDS*[Fields])" } if($info.ISPIN -eq 2 -and $SpinSet -eq 1){ #Avoid writing else. Write-Progress "Writing Bands Projection on [Projection.txt] ..." $psw = New-Object System.IO.StreamWriter $filew #writer for Projection $proUp=$(Get-BandsProSet -XmlObject $XmlObject -SkipNKPTS $skip -SkipSelectNBANDS $range[0],$range[1] -SpinSet 1) $proDown=$(Get-BandsProSet -XmlObject $XmlObject -SkipNKPTS $skip -SkipSelectNBANDS $range[0],$range[1] -SpinSet 2) $head="#$($proUp.SYSTEM),Fields: [$($proUp.Fields)], Shape: (ISPIN*[NION*[NKPTS]],NBANDS*[Fields]) = ($($proUp.ISPIN)[$($proUp.NION)*[$($proUp.NKPTS)]],$($proUp.NBANDS)*[$($proUp.Fields.Count)])" $psw.WriteLine($head) $proUp.Data| ForEach-Object{$psw.WriteLine($_)} $proDown.Data| ForEach-Object{$psw.WriteLine($_)} $psw.Flush();$psw.Close(); Write-Host " DataShape: (ISPIN*[NION*[NKPTS]],NBANDS*[Fields])" } if($SpinSet -ne 1){ #Avoid writing else. $pro=$(Get-BandsProSet -XmlObject $XmlObject -SkipNKPTS $skip -SkipSelectNBANDS $range[0],$range[1] -SpinSet $SpinSet) $head="#$($pro.SYSTEM),Fields: [$($pro.Fields)], SpinSet: $($pro.SpinSet), Shape: (NION*[NKPTS],NBANDS*[Fields]) = ($($pro.NION)*[$($pro.NKPTS)],$($pro.NBANDS)*[$($pro.Fields.Count)])" $endName="Spin"+$pro.SpinSet+"Projection.txt" $filew = Join-Path -Path $loc -ChildPath $endName Write-Progress "Writing Bands Projection on [$filew] ..." $ssw = New-Object System.IO.StreamWriter $filew #writer for Bands Projection $ssw.WriteLine($head) $pro.Data| ForEach-Object{$ssw.WriteLine($_)} $ssw.Flush();$ssw.Close(); Write-Host " DataShape: (NION*[NKPTS],NBANDS*[Fields])" } } } function Get-FillingWeights { [cmdletbinding()] param ( # Insert a powershell xml object after it is read as [xml] using Read-AsXml command. [Parameter(ValueFromPipeline=$true)][xml]$XmlObject ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} $XmlEig=$XmlObject.modeling.calculation.eigenvalues.array.set if($XmlEig.ChildNodes.Count -eq 2){ $eig1=($XmlEig.set[0].set|Select-Object -Property r) $eval=$eig1|Select-Object -Last 1| ForEach-Object{($_.r|Foreach-Object{($_.Split()| where-Object{$_})[1]})} }Else{ $eig=($XmlEig.set.set|Select-Object -Property r) $eval=$eig|Select-Object -Last 1| ForEach-Object{($_.r|Foreach-Object{($_.Split()| where-Object{$_})[1]})} } $counter=0; [float]$last=$eval[-1]; $eval|ForEach-Object{if([float]$_ -eq $last){$counter++}} return [ordered]@{Filled=$eval.Count-$counter;UnFilled=$counter; Weights=$eval;} } } function Export-VaspRun { [cmdletbinding()] param ( # Path to vasprun.xml or url. [Parameter(ValueFromPipeline = $true)]$VasprunFile = './vasprun.xml', # Skip initial kpoints [Parameter()][int]$SkipK = -1, # Insert number of required filled bands. [Parameter()][int]$MaxFilled = -1, # Insert number of required empty bands. [Parameter()][int]$MaxEmpty = -1, # Calculate DOS Only [Parameter()][switch]$OnlyDOS ) Begin { $CurrentLoc = Get-Location } Process { if((Test-Path -Path (Get-Item $VasprunFile).FullName -PathType Leaf)){ If($OnlyDOS.IsPresent){$getonlydos=$True}Else{$getonlydos=$False} $ToLocation = (Get-Item $VasprunFile).Directory.FullName Write-Host "`nGoing to Directory ->" $ToLocation -ForegroundColor Green Set-Location $ToLocation # Run After that . $PSScriptRoot/MainVR2.ps1 }Else{ Write-Host "File $VasprunFile not found"} } End { Write-Host "`nReturning Back to ->" $CurrentLoc -ForegroundColor Green Set-Location $CurrentLoc } } function Get-SkipSelectBands { <# .SYNOPSIS It will retrun how many bands to skip and how many to select based on given system. Powershell is good at selecting objects as -Skip -First scheme basis. You have to provide how many Filled and Empty Bands you want to collect. .EXAMPLE $xml=Read-AsXml -VasprunFile Path/To/vasprun.xml Get-SkipSelectBands -XmlObject $xml -MaxFilled 2 -MaxEmpty 2 Returns (skipbands,NBANDS)=(268,4) #> [cmdletbinding()] param ( # Put XmlObject from Read-AsXml function. [Parameter(ValueFromPipeline=$true)]$XmlObject, # Insert how many filled bands you want to collect. Default 30. [Parameter()][int]$MaxFilled=30, # Insert how many empty bands you want to collect. Default 30. [Parameter()][int]$MaxEmpty=30 ) Process { if (!$XmlObject) {$XmlObject = Read-AsXml} $FillEmpty = Get-FillingWeights -XmlObject $XmlObject $Filled=$FillEmpty.Filled $Empty=$FillEmpty.UnFilled $SkipB=$Filled-$MaxFilled #For Big systems. $NBANDS=$MaxFilled+$MaxEmpty #For Big systems. if ($Filled -le $MaxFilled) { $SkipB=0;$NBANDS=$Filled+$MaxEmpty } if($Empty -le $MaxEmpty){ $SkipB=$Filled-$MaxFilled; $NBANDS=$MaxFilled+$Empty } if($Empty -le $MaxEmpty -and $Filled -le $MaxFilled){ $SkipB=0;$NBANDS=$Filled+$Empty } return @($SkipB,$NBANDS) } } # For Lazy Manipulation of Large files function Get-XmlTags { param ( # Parameter help description [Parameter()]$VasprunFile, [Parameter()][array]$TagsArray = @('xml','modeling','projected'), [Parameter()]$OutFile = "./sets.txt" ) Process { if (!$VasprunFile) {$VasprunFile = "./vasprun.xml"} $file = (get-item $VasprunFile).FullName $toMatch = $TagsArray "File: $file" | Set-Content $OutFile "LineIndex Tag" | Add-Content $OutFile "--------- ---" | Add-Content $OutFile Write-Progress $("Searching Tags '{0}' in file: {1}..." -f $($toMatch -join ","),$VasprunFile) $x = Select-String $toMatch $file Write-Progress $("Writing output on file: {0}" -f $OutFile) $x | ForEach-Object {"{0,9} {1}" -f $($_.LineNumber-1),$_.Line } | Add-Content $OutFile } } Export-ModuleMember -Function 'Export-VaspRun' Export-ModuleMember -Function 'Get-EigenVals' Export-ModuleMember -Function 'Get-KPTS' Export-ModuleMember -Function 'Read-KptsToExclude' Export-ModuleMember -Function 'Read-AsXml' Export-ModuleMember -Function 'Write-KptsBands' Export-ModuleMember -Function 'Write-PartialDOS' Export-ModuleMember -Function 'Write-Projection' Export-ModuleMember -Function 'Write-TotalDOS' Export-ModuleMember -Function 'Get-TotalDOS' Export-ModuleMember -Function 'Get-PartialDOS' Export-ModuleMember -Function 'Get-BandsProSet' Export-ModuleMember -Function 'Get-FillingWeights' Export-ModuleMember -Function 'Get-Summary' Export-ModuleMember -Function 'Get-SkipSelectBands' Export-ModuleMember -Function 'Get-XmlTags' |