#!/usr/bin/perl
BEGIN {
#use lib 'd:/Programs/Perl/lib';
#use lib '/home/tkamiya/bin/lib';
my $BaseDir = $ENV{'TkPerlDir'};
#print "\nBaseDir: $BaseDir\n";
@INC = ("$BaseDir/lib", "$BaseDir/VNL", "d:/Programs/Perl/lib", @INC);
}
use strict;
#use warnings;
use MyApplication;
use Utils;
use Crystal::VASP;
#===============================================
# デバッグ関係変数
#===============================================
#$PrintLevelが大きいほど、情報が詳しくなる
my $PrintLevel = 0;
#===============================================
# 文字コード関係変数
#===============================================
# sjis, euc, jis, noconv
my $PrintCharCode = Deps::PrintCharCode();
my $OSCharCode = Deps::OSCharCode();
my $FileSystemCharCode = Deps::FileSystemCharCode();
my $LF = Deps::LF();
my $DirSep = Deps::DirSep();
my $RegDirSep = Deps::RegDirSep();
#===============================================
# Applicationオブジェクト作成
#===============================================
my $App = new MyApplication;
exit if($App->Initialize() < 0);
#$App->SetLF("
\n");
#$App->SetPrintCharCode("sjis");
#$App->SetDebug($Debug);
$App->SetDeleteHTMLFlag(1);
#===============================================
# スクリプト大域変数
#===============================================
my $InitialDirectory = Deps::GetWorkingDirectory();
my %ParamHash;
#==========================================
# コマンドラインオプション読み込み
#==========================================
$App->AddArgument("--Action",
"--Action=[AnalyzeaKProdcut|Printnkx|Printnky|Printnkz|CheckConvergence|PrintFileName"
."|PrintNVEL|AddHistory|PrintNBANDS|]", '');
$App->AddArgument("--aKProduct", "--aKProduct=val (Def: 2.0)", "2.0");
$App->AddArgument("--nkx", "--nkx=val (Def: )", "");
$App->AddArgument("--nky", "--nky=val (Def: )", "");
$App->AddArgument("--nkz", "--nkz=val (Def: )", "");
$App->AddArgument("--NBANDS", "--NBANDS=val (Def: )", "");
$App->AddArgument("--EPS", "--EPS=val (Def: 0.010)", "");
exit 1 if($App->ReadArgs(1, "sjis", 0) != 1);
my $Args = $App->Args();
#my $form = new CGI;
#$Args->SetCGIForm($form);
#$Args->parseInput($WebCharCode);
my %ArgHash = $Args->GetArgHash();
foreach my $key (keys %ArgHash) {
#print "key: $key: $ArgHash{$key}\n";
if($key =~ /^Param:(.*?)$/i) {
$ParamHash{$1} = $ArgHash{$key};
#print "$1: $ArgHash{$key}\n";
}
}
$App->{pParamHash} = \%ParamHash;
#==========================================
# メイン関数スタート
#==========================================
#Utils::InitHTML("Research", $WebCharSet, "_self");
my $Debug = $Args->GetGetArg("DebugMode");
$App->SetDebug($Debug);
my $Action = $Args->GetGetArg("Action");
my $ret = 0;
if($Action =~ /AnalyzeaKProdcut/i) {
&AnalyzeaKProdcut();
}
elsif($Action =~ /Printnkx/i) {
&Printnkx();
}
elsif($Action =~ /Printnky/i) {
&Printnky();
}
elsif($Action =~ /Printnkz/i) {
&Printnkz();
}
elsif($Action =~ /PrintNVEL/i) {
&PrintNVEL();
}
elsif($Action =~ /AddHistory/i) {
&AddHistory();
}
elsif($Action =~ /CheckConvergence/i) {
$ret = &CheckConvergence();
}
elsif($Action =~ /PrintFileName/i) {
$ret = &PrintFileName();
}
elsif($Action =~ /PrintNBANDS/i) {
$ret = &PrintNBANDS();
}
else {
$App->print("Error: Invalid Action: [$Action]\n");
$App->Usage();
}
#Utils::EndHTML();
exit $ret;
#===============================================
# スクリプト終了
#===============================================
#==========================================
# &Subroutines
#==========================================
sub CheckConvergence
{
my $VASP = new VASP;
my $HistoryFile = $Args->GetGetArg(0);
my $EPS = $Args->GetGetArg('EPS');
my $in = JFile->new($HistoryFile, 'r');
my $line = $in->ReadLine();
my (@lines, @E);
my $c = 0;
while(1) {
$line = $in->ReadLine();
last if(!defined $line);
my ($ENCUT, $aK, $nkx, $nky, $nkz, $NBANDS, $E) = Utils::Split("\\s+", $line);
$lines[$c] = $line;
$E[$c] = $E;
$c++;
}
if($c <= 2) {
return 1;
}
if(abs($E[$c-2] - $E[$c-1]) < $EPS and abs($E[$c-3] - $E[$c-1]) < $EPS) {
return 0;
}
return 2;
}
sub PrintNVEL
{
my $VASP = new VASP;
my $InputDir = $Args->GetGetArg(0);
my $POSCAR = $VASP->GetPOSCARFileName("$InputDir/SCF/INCAR");
my $nVEL = $VASP->GetTotalValenceElectrons($POSCAR);
print $nVEL;
}
sub PrintNBANDS
{
my $VASP = new VASP;
my $InputDir = $Args->GetGetArg(0);
my $OUTCAR = $VASP->GetOUTCARFileName("$InputDir/SCF/OUTCAR");
#$App->print("InputDir : $InputDir\n");
#$App->print("OUTCAR : $OUTCAR\n");
my $SCFOUTCARHash = $VASP->ReadOUTCARtoHash($OUTCAR);
my $NBANDS = $SCFOUTCARHash->{NBANDS};
print $NBANDS;
}
sub AddHistory
{
my $VASP = new VASP;
my $InputDir = $Args->GetGetArg(0);
my $HistoryFile = $Args->GetGetArg(1);
my $SCFDir = Utils::MakePath($InputDir, 'SCF', '/', 0);
my $OUTCAR = $VASP->GetOUTCARFileName("$InputDir/SCF");
#$App->print("InputDir : $InputDir\n");
#$App->print("OUTCAR : $OUTCAR\n");
#$App->print("HistoryFile: $HistoryFile\n");
my $aKProduct = $Args->GetGetArg('aKProduct');
$aKProduct = 0.0 if(!defined $aKProduct);
my $nkx = $Args->GetGetArg('nkx');
$nkx = 0 if(!defined $nkx);
my $nky = $Args->GetGetArg('nky');
$nky = 0 if(!defined $nky);
my $nkz = $Args->GetGetArg('nkz');
$nkz = 0 if(!defined $nkz);
my $SCFOUTCARHash = $VASP->ReadOUTCARtoHash($OUTCAR);
my $TOTEN = $SCFOUTCARHash->{TOTEN};
my $ENCUT = $SCFOUTCARHash->{ENCUT};
$ENCUT = 0.0 if(!defined $ENCUT);
my $NBANDS = $SCFOUTCARHash->{NBANDS};
$NBANDS = 0 if(!defined $NBANDS);
my $IsExist = -f $HistoryFile;
my $LastKey;
if($IsExist) {
my $in = JFile->new($HistoryFile, 'r');
if($in) {
while(1) {
my $line = $in->ReadLine();
last if(!$line);
my ($encut, $ak, $nkx, $nky, $nkz, $nbands, $etot) = Utils::Split("\\s+", $line);
$LastKey = sprintf("%7.3f %3d %3d %3d %6d",
$encut, $nkx, $nky, $nkz, $nbands);
# $LastKey = sprintf("%7.3f %6.3f %3d %3d %3d %6d",
# $encut, $ak, $nkx, $nky, $nkz, $nbands);
}
$in->Close();
}
}
my $key = sprintf("%7.3f %3d %3d %3d %6d",
$ENCUT, $nkx, $nky, $nkz, $NBANDS);
# my $key = sprintf("%7.3f %6.3f %3d %3d %3d %6d",
# $ENCUT, $aKProduct, $nkx, $nky, $nkz, $NBANDS);
##print "Key: [$LastKey] [$key]\n";
if($LastKey eq $key) {
return 1;
}
my $out = JFile->new($HistoryFile, 'a') or die "$!: Can not append to [$HistoryFile].^n";
$App->printf("%7s %6s %3s %3s %3s %6s %s\n", 'ENCUT', 'aK', 'nkx', 'nky', 'nkz', 'NBANDS', 'Etot');
if(!$IsExist) {
$out->printf("%7s %6s %3s %3s %3s %6s %s\n", 'ENCUT', 'aK', 'nkx', 'nky', 'nkz', 'NBANDS', 'Etot');
}
$App->printf("%7.3f %6.3f %3d %3d %3d %6d %f\n", $ENCUT, $aKProduct, $nkx, $nky, $nkz, $NBANDS, $TOTEN);
$out->printf("%7.3f %6.3f %3d %3d %3d %6d %f\n", $ENCUT, $aKProduct, $nkx, $nky, $nkz, $NBANDS, $TOTEN);
$out->Close();
}
sub PrintFileName
{
my $VASP = new VASP;
my $InputFile = $Args->GetGetArg(0);
my $POSCAR = $VASP->GetPOSCARFileName($InputFile);
my $Crystal;
if(-f $POSCAR) {
$Crystal = $VASP->ReadStructureFromCARFiles($POSCAR, 1);
}
if($Crystal) {
my $pwd = getcwd();
my ($drive, $directory, $filename, $ext1, $lastdir, $filebody) = Deps::SplitFilePath($pwd);
print $filebody;
return 0;
}
elsif(!$Crystal) {
my @files = glob("*.cif");
my @files2 = glob("*.CIF");
@files = (@files, @files2);
my $CIFFile = $files[0];
if(!$CIFFile) {
$App->print("NoFile");
return -1;
}
my ($drive, $directory, $filename, $ext1, $lastdir, $filebody) = Deps::SplitFilePath($CIFFile);
print $filebody;
return 0;
}
return 0;
}
sub AnalyzeaKProdcut
{
my $VASP = new VASP;
my $InputFile = $Args->GetGetArg(0);
my $aKProduct = $Args->GetGetArg('aKProduct');
#$App->print(" aKProduct: $aKProduct\n");
my $POSCAR = $VASP->GetPOSCARFileName($InputFile);
#$App->print(" Input file: $InputFile\n");
#$App->print(" POSCAR : $POSCAR\n");
my $Crystal;
if(-f $POSCAR) {
$Crystal = $VASP->ReadStructureFromCARFiles($POSCAR, 1);
}
if(!$Crystal) {
my @files = glob("*.cif");
my @files2 = glob("*.CIF");
@files = (@files, @files2);
my $CIFFile = $files[0];
#print "CIF: $CIFFile\n";
if(!$CIFFile) {
$App->print(" Error: Can not find structure file.\n\n");
return -1;
}
my $CIF = new CIF();
unless($CIF->Read($CIFFile)) {
$App->print(" Error: Can not read [$CIFFile].\n\n");
return -1;
}
$Crystal = $CIF->GetCCrystal();
$Crystal->ExpandCoordinates();
$Crystal->SetOutputMode('expanded');
}
if(!$Crystal) {
$App->print(" Error: Can not find structure file.\n\n");
return -1;
}
# my @AtomTypeList = $Crystal->GetCAtomTypeList();
# my $nAtomType = @AtomTypeList;
# my @ExpandedAtomSiteList = $Crystal->GetCExpandedAtomSiteListByOutputMode();
# my $nTotalExpandedAtomSite = @ExpandedAtomSiteList;
#$App->print("nAtomType = $nAtomType\n");
#$App->print("nTotalExpandedAtomSite = $nTotalExpandedAtomSite\n");
my ($nx, $ny, $nz, $NKREDX, $NKREDY, $NKREDZ) = $VASP->AnalyzeaKProduct($Crystal, $aKProduct);
#print "nx,ny,nz=$nx, $ny, $nz, $NKREDX, $NKREDY, $NKREDZ\n";
return ($nx, $ny, $nz, $NKREDX, $NKREDY, $NKREDZ);
}
sub Printnkx
{
my ($nx, $ny, $nz, $NKREDX, $NKREDY, $NKREDZ) = &AnalyzeaKProdcut();
print $nx;
}
sub Printnky
{
my ($nx, $ny, $nz, $NKREDX, $NKREDY, $NKREDZ) = &AnalyzeaKProdcut();
print $ny;
}
sub Printnkz
{
my ($nx, $ny, $nz, $NKREDX, $NKREDY, $NKREDZ) = &AnalyzeaKProdcut();
print $nz;
}
sub ReadNBANDS
{
$App->print(VASP->new()->ReadKeyValue("NBANDS\\s*=\\s*(\\S+)", 0, $Args->GetGetArg(0)) . "\n");
$App->print(VASP->new()->ReadKeyValue("NELECT\\s*=\\s*(\\S+)", 0, $Args->GetGetArg(0)) . "\n");
$App->print(VASP->new()->ReadKeyValue("NUPDOWN\\s*=\\s*(\\S+)", 0, $Args->GetGetArg(0)) . "\n");
}
sub ReadAtomTypeList
{
my ($CARDir) = @_;
my $IsPrint = 1;
my $vasp = new VASP;
my $Crystal = $vasp->ReadStructureFromCARFiles($CARDir, $IsPrint);
my @AtomTypeList = $Crystal->GetCAtomTypeList();
#for(my $i = 0 ; $i < @AtomTypeList ; $i++) {
# print "ReadAtomTypeList: atom[$i]: $AtomTypeList[$i]\n"
#}
return @AtomTypeList;
}
sub BuildAtomTypeListLine
{
my ($CARDir) = @_;
my @AtomTypeList = &ReadAtomTypeList($CARDir);
my $s = '';
for(my $i = 0 ; $i < @AtomTypeList ; $i++) {
my $atom = $AtomTypeList[$i];
$s .= $atom->AtomNameOnly() . " ";
}
return $s;
}
sub GetStructureInfo
{
my ($CARDir) = @_;
my $IsPrint = 1;
my $vasp = new VASP;
my $Crystal = $vasp->ReadStructureFromCARFiles($CARDir, $IsPrint);
my @AtomTypeList = $Crystal->GetCAtomTypeList();
#for(my $i = 0 ; $i < @AtomTypeList ; $i++) {
# print "GetStructureInfo: atom[$i]: $AtomTypeList[$i]\n"
#}
my @ExpandedAtomSiteList = $Crystal->GetCExpandedAtomSiteListByOutputMode();
my $nTotalExpandedAtomSite = @ExpandedAtomSiteList;
my @AtomNames;
for(my $i = 0 ; $i < @AtomTypeList ; $i++) {
my $atomtype = $AtomTypeList[$i];
$AtomNames[$i] = $atomtype->AtomNameOnly();
}
my %nAtoms;
for(my $i = 0 ; $i < $nTotalExpandedAtomSite ; $i++) {
my $atomsite = $ExpandedAtomSiteList[$i];
# $AtomNames[$i] = $atomsite->AtomNameOnly();
$nAtoms{$AtomNames[$i]}++;
}
my $AtomTypeListLine = join(' ', @AtomNames);
my $SiteIndexList = "1";
for(my $i = 2 ; $i <= @ExpandedAtomSiteList ; $i++) {
$SiteIndexList .= ", $i";
}
return ($AtomTypeListLine, $SiteIndexList, $Crystal, \@AtomTypeList, \@ExpandedAtomSiteList);
}
sub GetMatrixConventionalToPrimitiveCell
{
my ($BL) = @_;
#print "BL = $BL\n";
if($BL eq 'F') {
return [ [ 0.5, 0.5, 0],
[ 0, 0.5, 0.5],
[ 0.5, 0, 0.5] ]
}
elsif($BL eq 'I') {
return [ [-0.5, 0.5, 0.5],
[ 0.5,-0.5, 0.5],
[ 0.5, 0.5,-0.5] ];
}
elsif($BL eq 'A') {
return [ [ 1.0, 0.0, 0.0],
[ 0.0, 0.5, 0.5],
[ 0.0,-0.5, 0.5] ];
}
elsif($BL eq 'B') {
return [ [ 0.5, 0.0, 0.5],
[ 0.0, 1.0, 0.0],
[-0.5, 0.0, 0.5] ];
}
elsif($BL eq 'C') {
return [ [ 0.5, 0.5, 0.0],
[-0.5, 0.5, 0.0],
[ 0.0, 0.0, 1.0] ];
}
return [ [ 1.0, 0.0, 0.0],
[ 0.0, 1.0, 0.0],
[ 0.0, 0.0, 1.0] ];
}
sub MakeBORN
{
$App->print("\nMake BORN File from OUTCAR with NWRITE=3 for phonopy Non-Analytical Term Correction:\n");
my $VerboseFile = $Args->GetGetArg(0);
$VerboseFile = "phonopy-verbose.out.txt" if($VerboseFile eq '');
my $OUTCAR = $Args->GetGetArg(1);
$OUTCAR = 'Phonon/OUTCAR' if($OUTCAR eq '');
my $OutFile = $Args->GetGetArg(2);
$OutFile = 'BORN' if($OutFile eq '');
my $ReadSuperCell = $Args->GetGetArg('ReadSuperCell');
$App->print("Verbose File : [$VerboseFile]\n");
$App->print("OUTCAR : [$OUTCAR]\n");
$App->print("Out File : [$OutFile]\n");
$App->print("ReadSuperCell: [$ReadSuperCell]\n");
$App->print("\nRead non-equivalent sites from [$VerboseFile].\n");
my $in = JFile->new($VerboseFile, "r") or die "$!: Cannot read [$VerboseFile].\n";
#-------------------------------- unit cell ---------------------------------
#Lattice vectors:
#Atomic positions (fractional):
# *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990
#-------------------------------- super cell --------------------------------
#Lattice vectors:
#Atomic positions (fractional):
# *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1
if($ReadSuperCell) {
$in->SkipTo(" super cell ");
}
$in->SkipTo("Atomic positions");
# *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1
my @atoms;
my $c = 0;
while(1) {
my $line = $in->ReadLine();
last if(!defined $line or $line =~ /^\s*---/);
my ($i, $name, $x, $y, $z, $mass, $lt, $ieqsite) = Utils::Split("\\s+", $line);
last if(!defined $z);
$x += 0.0; $y += 0.0; $z += 0.0; $mass += 0.0;
my $IsIndependent = 0;
if($i =~ /\*(\d+)/) {
$i = $1;
$IsIndependent = 1;
}
$atoms[$c++] = {
IsIndependent => $IsIndependent,
iSite => $i,
AtomName => $name,
x => $x,
y => $y,
z => $z,
Mass => $mass,
iEquivalentSite => $ieqsite,
};
if($IsIndependent) {
$App->print("Indep: $name($i) ($x, $y, $z) m=$mass\n");
}
else {
$App->print(" equivalent to $ieqsite: $name($i) ($x, $y, $z) m=$mass\n");
}
}
$in->Close();
$App->print("\nRead dielectric and BEC tensors from [$OUTCAR].\n");
my $in = JFile->new($OUTCAR, "r") or die "$!: Cannot read [$OUTCAR].\n";
# MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
$in->SkipTo("MACROSCOPIC STATIC DIELECTRIC TENSOR");
# ------------------------------------------------------
$in->ReadLine();
# 2.462755 -0.000000 -0.000000
my @a1 = Utils::Split("\\s+", $in->ReadLine());
my @a2 = Utils::Split("\\s+", $in->ReadLine());
my @a3 = Utils::Split("\\s+", $in->ReadLine());
my @eps = (@a1, @a2, @a3);
$App->print("Dielectric tensor: [", join(', ', @eps), "]\n");
# BORN EFFECTIVE CHARGES (in e, cummulative output)
$in->SkipTo("BORN EFFECTIVE CHARGES");
# -------------------------------------------------
$in->ReadLine();
my @atoms2;
my $c = 0;
while(1) {
# ion 1
$in->ReadLine();
# 1 1.07590 0.00000 0.00000
# 2 0.00000 1.07590 0.00000
# 3 0.00000 0.00000 1.07590
my ($i1, $i2, $i3);
my @Z;
($i1, $Z[0], $Z[1], $Z[2]) = Utils::Split("\\s+", $in->ReadLine());
last if(!defined $Z[2]);
($i2, $Z[3], $Z[4], $Z[5]) = Utils::Split("\\s+", $in->ReadLine());
last if(!defined $Z[5]);
($i3, $Z[6], $Z[7], $Z[8]) = Utils::Split("\\s+", $in->ReadLine());
last if(!defined $Z[8]);
for(my $i = 0 ; $i < 9 ; $i++) {
$Z[$i] += 0.0;
}
$atoms2[$c] = {
iSite => $c,
pZij => \@Z,
};
$App->print("BEC for atom $c: [", join(', ', @Z), "]\n");
$c++;
}
$in->Close();
$App->print("\nSave BORN file to [$OutFile].\n");
my $out = JFile->new($OutFile, "w") or die "$!: Cannot write to [$OutFile].\n";
$out->print("default value\n");
print("default value\n");
$out->printf("%8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f\n", @eps);
printf("%8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f\n", @eps);
for(my $i = 0 ; $i < @atoms ; $i++) {
my $pZij = $atoms2[$i]{pZij};
if($atoms[$i]{IsIndependent}) {
$out->printf("%8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f\n", @$pZij);
printf("%8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f\n", @$pZij);
}
}
$out->Close();
$App->print("\nFinished: Make BORN File from OUTCAR with NWRITE=3 for phonopy Non-Analytical Term Correction\n");
}
sub MakeGOnlyKPOINTS
{
$App->print("\nMake VASP KPOINTS File for G-point only calc:\n");
my $KPOINTSFile = $Args->GetGetArg(0);
$App->print("KPOINTS : [$KPOINTSFile]\n");
my $out = JFile->new($KPOINTSFile, "w") or die "$!: Cannot write to [$KPOINTSFile].\n";
$out->print("Automatic mesh\n");
$out->print("0\n");
$out->print("Gamma\n");
$out->print("1 1 1\n");
$out->print("0. 0. 0.\n");
$out->Close();
$App->print("\nFinished: Make VASP KPOINTS File for G-point only calc\n");
}
sub ReadKList
{
my ($KListDir) = @_;
my %GLabelHash = (
gamma => '\Gamma',
lambda => '\Lambda',
delta => '\Delta',
sigma => '\Sigma',
);
my @files = glob(Deps::MakePath($KListDir, '*.klist', 0));
return undef if(@files == 0);
my $f = '';
for(my $i = 0 ; $i < @files ; $i++) {
#print "$i: $files[$i]\n";
if(-f $files[$i]) {
$f = $files[$i];
last;
}
}
my $in = JFile->new($f, "r") or die "$!: Can not read [$f].\n";
#k-points along high symmetry linesA
my $line = $in->ReadLine();
#15
$line = $in->ReadLine();
#Line-mode
$line = $in->ReadLine();
my @kl;
my $c = 0;
if($line =~ /Line-mode/i) {
#Reciprocal
$line = $in->ReadLine();
my ($kx0, $ky0, $kz0);
while(1) {
my $line = $in->ReadLine();
last if(!defined $line);
Utils::DelSpace($line);
next if($line eq '');
#print "l:[$line";
my ($kx, $ky, $kz, $comment, $name) = Utils::Split("\\s+", $line);
next if(!defined $kz);
next if(abs($kx-$kx0) < 1.0e-4 and abs($ky-$ky0) < 1.0e-4 and abs($kz-$kz0) < 1.0e-4);
#print "GLH: ", $GLabelHash{a}, "\n";
$name = '' if(!defined $name);
#print "l:[$name, $kx, $ky, $kz]\n";
my $sname = lc $name;
$name = $GLabelHash{$sname} if($GLabelHash{$sname});
$kl[$c] = {
name => $name,
kx => $kx,
ky => $ky,
kz => $kz,
};
#print "$c: $kl[$c]{name}: $kl[$c]{kx}, $kl[$c]{ky}, $kl[$c]{kz}\n";
$c++;
$kx0 = $kx;
$ky0 = $ky;
$kz0 = $kz;
}
}
else {
$in->rewind();
while(1) {
$line = $in->ReadLine();
last if(!defined $line);
last if($line =~ /^\s*END/i);
#print "l:[$line";
my ($name, $kx, $ky, $kz, $n, $w) = Utils::Split("\\s+", $line);
next if(!defined $w);
#print "l:[$name, $kx, $ky, $kz, $n, $w]\n";
#print "GLH: ", $GLabelHash{a}, "\n";
my $sname = lc $name;
$name = $GLabelHash{$sname} if($GLabelHash{$sname});
$kl[$c] = {
name => $name,
kx => ($kx+0.0) / $n,
ky => ($ky+0.0) / $n,
kz => ($kz+0.0) / $n,
w => $w
};
#print "$c: $kl[$c]{name}: $kl[$c]{kx}, $kl[$c]{ky}, $kl[$c]{kz}\n";
$c++;
}
}
$in->Close();
return \@kl;
}
sub MakeBandConf
{
$App->print("\nMake band.conf for phonopy:\n");
my $CARDir = $Args->GetGetArg('CARDir');
my $KListDir = $Args->GetGetArg('KListDir');
my $OutFile = $Args->GetGetArg(0);
my $PhonopyTarget = $Args->GetGetArg("PhonopyTarget");
$PhonopyTarget = 'VASP' if(!defined $PhonopyTarget);
my $nSupercell = $Args->GetGetArg("nSupercell");
$nSupercell = "2 2 2" if(!defined $nSupercell);
my $BandPoints = $Args->GetGetArg("BandPoints");
my $fConversion = $Args->GetGetArg("fConversion");
$App->print("Out File : [$OutFile]\n");
$App->print("CAR Dir : [$CARDir]\n");
$App->print("KList Dir : [$KListDir]\n");
$App->print("Target : $PhonopyTarget\n");
$App->print("nSupercell : [$nSupercell]\n");
$App->print("BandPoints : [$BandPoints]\n");
$App->print("fConversion : [$fConversion]\n");
# my $AtomTypeList = &BuildAtomTypeListLine($CARDir);
my ($AtomTypeList, $SiteIndex, $Crystal) = &GetStructureInfo($CARDir);
$App->print("Atom Types : [$AtomTypeList]\n");
$App->print("Site Indexes: [$SiteIndex]\n");
my ($CrystalSystem, $BravaisLattice) = $Crystal->GuessBravaisLattice(0.001, 0.01, 0.02);
$App->print("Bravais Lattice: [$BravaisLattice - $CrystalSystem]\n");
my $pm = &GetMatrixConventionalToPrimitiveCell($BravaisLattice);
#print "pm: $pm->[0][0] $pm->[0][1] $pm->[0][2]\n";
#print "pm: $pm->[1][0] $pm->[1][1] $pm->[1][2]\n";
#print "pm: $pm->[2][0] $pm->[2][1] $pm->[2][2]\n";
my $pKList = &ReadKList($KListDir);
my $kpts = '';
my $labels = '';
for(my $i = 0 ; $i < @$pKList ; $i++) {
my $s = $pKList->[$i];
$kpts .= "$s->{kx} $s->{ky} $s->{kz} ";
$labels .= "$s->{name} ";
}
my $out = JFile->new($OutFile, "w") or die "$!: Cannot write to [$OutFile].\n";
$out->print("ATOM_NAME = $AtomTypeList\n");
$out->print("DIM = $nSupercell\n");
$out->print("PRIMITIVE_AXIS = ");
for(my $i = 0 ; $i < 3 ; $i++) {
for(my $j = 0 ; $j < 3 ; $j++) {
$out->printf("%3.1f ", $pm->[$i][$j]);
}
$out->print(" ");
}
$out->print("\n");
$out->print("BAND = $kpts\n");
# $out->print("BAND = 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.5 0.0 0.0 0.5 0.0\n");
if(defined $BandPoints) {
$out->print("BAND_POINTS = $BandPoints\n");
}
else {
$out->print("#BAND_POINTS = 51\n");
}
$out->print("BAND_LABELS = $labels\n");
# $out->print("#BAND_LABELS = X \\Gamma L\n");
$out->print("#BAND_CONNECTION = .TRUE.\n");
if($fConversion) {
$out->print("FREQUENCY_CONVERSION_FACTOR = $fConversion\n");
}
else {
$out->print("#FREQUENCY_CONVERSION_FACTOR = 521.471\n");
}
my $fConversion = $Args->GetGetArg("fConversion");
if($PhonopyTarget eq 'VASP') {
$out->print("#FORCE_CONSTANTS = READ\n");
}
else {
$out->print("FORCE_CONSTANTS = READ\n");
}
$out->Close();
$App->print("\nFinished: Make band.conf for phonopy:\n");
}
sub MakePDOSConf
{
$App->print("\nMake pdos.conf for phonopy:\n");
my $CARDir = $Args->GetGetArg('CARDir');
my $OutFile = $Args->GetGetArg(0);
my $PhonopyTarget = $Args->GetGetArg("PhonopyTarget");
$PhonopyTarget = 'VASP' if(!defined $PhonopyTarget);
my $nSupercell = $Args->GetGetArg("nSupercell");
$nSupercell = "2 2 2" if(!defined $nSupercell);
my $MeshPoints = $Args->GetGetArg("MeshPoints");
$MeshPoints = "8 8 8" if(!defined $MeshPoints);
my $fConversion = $Args->GetGetArg("fConversion");
$App->print("Out File : [$OutFile]\n");
$App->print("CAR Dir : [$CARDir]\n");
$App->print("Target : $PhonopyTarget\n");
$App->print("nSupercell: [$nSupercell]\n");
$App->print("MeshPoints: [$MeshPoints]\n");
$App->print("fConversion : [$fConversion]\n");
# my $AtomTypeList = &BuildAtomTypeListLine($CARDir);
my ($AtomTypeList, $SiteIndex) = &GetStructureInfo($CARDir);
$App->print("Atom Types : [$AtomTypeList]\n");
$App->print("Site Indexes: [$SiteIndex]\n");
my $out = JFile->new($OutFile, "w") or die "$!: Cannot write to [$OutFile].\n";
$out->print("ATOM_NAME = $AtomTypeList\n");
$out->print("DIM = $nSupercell\n");
$out->print("MP = $MeshPoints\n");
$out->print("PDOS = $SiteIndex\n");
$out->print("#DOS_RANGE = 0 40 0.1\n");
$out->print("#SIGMA = 0.1\n");
$out->print("#TETRAHEDRON\n");
$out->print("EIGENVECTORS = .TRUE.\n");
$out->print("#PROJECTION_DIRECTION = -1 1 1\n");
$out->print("#DEBYE_MODEL = .TRUE.\n");
if($fConversion) {
$out->print("FREQUENCY_CONVERSION_FACTOR = $fConversion\n");
}
else {
$out->print("#FREQUENCY_CONVERSION_FACTOR = 521.471\n");
}
if($PhonopyTarget eq 'VASP') {
$out->print("#FORCE_CONSTANTS = READ\n");
}
else {
$out->print("FORCE_CONSTANTS = READ\n");
}
$out->Close();
$App->print("\nFinished: Make pdos.conf for phonopy:\n");
}
sub MakeMeshConf
{
$App->print("\nMake mesh.conf for phonopy:\n");
my $CARDir = $Args->GetGetArg('CARDir');
my $OutFile = $Args->GetGetArg(0);
my $PhonopyTarget = $Args->GetGetArg("PhonopyTarget");
$PhonopyTarget = 'VASP' if(!defined $PhonopyTarget);
my $nSupercell = $Args->GetGetArg("nSupercell");
$nSupercell = "2 2 2" if(!defined $nSupercell);
my $MeshPoints = $Args->GetGetArg("MeshPoints");
$MeshPoints = "8 8 8" if(!defined $MeshPoints);
my $fConversion = $Args->GetGetArg("fConversion");
$App->print("Out File : [$OutFile]\n");
$App->print("CAR Dir : [$CARDir]\n");
$App->print("Target : $PhonopyTarget\n");
$App->print("nSupercell: [$nSupercell]\n");
$App->print("MeshPoints: [$MeshPoints]\n");
$App->print("fConversion : [$fConversion]\n");
# my $AtomTypeList = &BuildAtomTypeListLine($CARDir);
my ($AtomTypeList, $SiteIndex) = &GetStructureInfo($CARDir);
$App->print("Atom Types : [$AtomTypeList]\n");
$App->print("Site Indexes: [$SiteIndex]\n");
my $out = JFile->new($OutFile, "w") or die "$!: Cannot write to [$OutFile].\n";
$out->print("ATOM_NAME = $AtomTypeList\n");
$out->print("DIM = $nSupercell\n");
$out->print("MP = $MeshPoints\n");
$out->print("#WRITE_MESH = .FALSE.\n");
$out->print("#GAMMA_CENTER = .TRUE.\n");
$out->print("#MP_SHIFT = 1/2 1/2 1/2\n");
if($fConversion) {
$out->print("FREQUENCY_CONVERSION_FACTOR = $fConversion\n");
}
else {
$out->print("#FREQUENCY_CONVERSION_FACTOR = 521.471\n");
}
if($PhonopyTarget eq 'VASP') {
$out->print("#FORCE_CONSTANTS = READ\n");
}
else {
$out->print("FORCE_CONSTANTS = READ\n");
}
$out->print("\n");
$out->print("# for thermal properties\n");
$out->print("#TPROP = .TRUE.\n");
$out->print("#TMIN = 0\n");
$out->print("#TMAX = 2000\n");
$out->print("#TSTEP = 100\n");
$out->print("\n");
$out->print("# for thermal displacement\n");
$out->print("#TDISP = .TRUE.\n");
$out->print("#PROJECTION_DIRECTION = 1 1 0\n");
$out->print("#CUTOFF_FREQUENCY\n");
$out->Close();
$App->print("\nFinished: Make mesh.conf for phonopy:\n");
}
sub MakeKPOINTSforSPOSCAR
{
$App->print("\nMake VASP KPOINTS File for SPOSCAR made by phonopy:\n");
my $CARDir = $Args->GetGetArg('CARDir');
my $IsPrint = 1;
my $KPOINTSFile = $Args->GetGetArg(0);
my $aKProduct = $Args->GetGetArg('aKProduct');
$App->print("KPOINTS : [$KPOINTSFile]\n");
$App->print("CAR Dir : [$CARDir]\n");
$App->print("aKProduct: $aKProduct\n");
my $vasp = new VASP;
my $Crystal = $vasp->ReadStructureFromCARFiles($CARDir, $IsPrint);
my ($nx, $ny, $nz, $NKREDX, $NKREDY, $NKREDZ) = $vasp->AnalyzeaKProduct($Crystal, $aKProduct);
$App->print("[nx ny nz]: [$nx $ny $nz]\n");
my $out = JFile->new($KPOINTSFile, "w") or die "$!: Cannot write to [$KPOINTSFile].\n";
$out->print("Automatic mesh\n");
$out->print("0\n");
$out->print("Gamma\n");
$out->print("$nx $ny $nz\n");
$out->print("0. 0. 0.\n");
$out->Close();
$App->print("\nFinished: Make VASP KPOINTS File for SPOSCAR made by phonopy\n");
}
sub MakePhonopyINCAR
{
$App->print("\nMake VASP INCAR File for phonopy:\n");
my $INCARFile = $Args->GetGetArg(0);
my $PhonopyTarget = $Args->GetGetArg("PhonopyTarget");
$PhonopyTarget = 'VASP' if(!defined $PhonopyTarget);
my $Precision = $Args->GetGetArg("Precision");
$Precision = 'Accurate' if(!defined $Precision);
my $ENCUT = $Args->GetGetArg("ENCUT");
$ENCUT = 500 if(!defined $ENCUT);
my $EDIFF = $Args->GetGetArg("EDIFF");
$EDIFF = 1.0e-8 if(!defined $EDIFF);
my $IBRION = ($PhonopyTarget eq 'VASP')? -1 : 8;
my $ISMEAR = $Args->GetGetArg("ISMEAR");
$ISMEAR = 0 if(!defined $ISMEAR);
my $SIGMA = $Args->GetGetArg("SIGMA");
$SIGMA = 0.01 if(!defined $SIGMA);
$App->print("INCAR : [$INCARFile]\n");
$App->print("Target : $PhonopyTarget\n");
$App->print("IBRION : $IBRION\n");
$App->print("Precision: $Precision\n");
$App->print("ENCUT : $ENCUT\n");
$App->print("EDIFF : $EDIFF\n");
$App->print("ISMEAR : $ISMEAR\n");
$App->print("SIGMA : $SIGMA\n");
my $out = JFile->new($INCARFile, "w") or die "$!: Cannot write to [$INCARFile].\n";
$out->print(" PREC = $Precision\n");
$out->print(" ENCUT = $ENCUT\n");
$out->print(" IBRION = $IBRION\n");
$out->print(" EDIFF = $EDIFF\n");
$out->print(" IALGO = 38\n");
$out->print(" ISMEAR = $ISMEAR\n");
$out->print(" SIGMA = $SIGMA\n");
$out->print(" LREAL = .FALSE.\n");
$out->print(" ADDGRID = .TRUE.\n");
$out->print(" LWAVE = .FALSE.\n");
$out->print(" LCHARG = .FALSE.\n");
$out->Close();
$App->print("\nFinished: Make VASP INCAR File for phonopy\n");
}