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setup-qmc.pl
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#!/usr/bin/env perl
use strict;
use Getopt::Long;
use POSIX qw/floor fmod ceil pow/;
# Input pwscf file must follow some rather strict conventions. It must specify the pseudo
# directory directly, use ibrav=1 or ibrav=0, Decleare explicitly ntyp, nbnd and nspin.
# finally, the atomic positions should be given in terms of the PTV of the cell
# (not real space coordinates although it will probably be worthwhile to relax this later)
# will allow only the use of ibrav=4 (hcp), ibrav=3 (bcc), ibrav=2 (fcc), ibrav=1 (simple cubic) and ibrav=0 (arbitrary)
#print "$0 @ARGV\n";
my %config = do "/gpfs/mira-home/projects/qmcpack/qmcpack/utils/setup-qmc-conf.pl";
#print "The location of ppconvert is: $config{ppconvert}\n";
###############################################################################
# Parse through the various options which can be given to the script
###############################################################################
my $testwvfcn;
my $getTilemat;
my $analyzeSym;
my $genNSCF;
my $genFSDFT;
my $convBspline;
my $optwvfcn;
my $convDMCTstep;
my $dmcCalc;
my $help;
## Supercell description keywords
my (@inSuperCellTwist, @inSuperCellKGrid, @inSuperCellKShift);
my @toptilingmatrix;
my $targetSsize;
my $isAe = 0;
my @bconds;
my $pbc;
my $obc;
## Wavefunction keywords
my $wvfcnfile;
my $splfactor;
my $sglprecsplines;
my $truncsplines;
my ($minfactor, $maxfactor, $factorinc);
my $twistnum = 0;
my $withjas;
my $toprcutTwoBody = 0;
my $toprcutOneBody = 0;
my $halfboxrcut;
my $jastrowPerIon;
## General MC keywords
my $walkers; # automatically sets both vmcwalkers and dmcwalkers
my $targetpop;
## VMC keywords
my ($vmcblocks, $vmcwalkers, $vmcwarmupsteps, $vmctimestep);
my ($vmcsteps, $vmcSubsteps, $vmcequiltime, $vmcdecorrtime);
my $vmcdrift;
my $numsamples;
$vmcwarmupsteps = 0;
$vmcsteps = 1;
$vmcSubsteps = 1;
## Optimization keywords
my ($optSamples, $optLoops);
my ($oneBodySplinePts, $twoBodySplinePts);
## DMC keywords
my ($dmcblocks, $dmcwalkers, $dmcwarmupsteps, $dmctimestep);
my ($dmcsteps, $dmctstep, $dmcUseTmoves, $mindmctstep, $maxdmctstep, $dmctstepinc);
my ($dmcequiltime, $dmcruntime, $dmcblocktime);
$dmcUseTmoves=1;
## General execution keywords
my $useGPU = 0;
## Optimize for massive parallelism
my $massivelyParallel = 0;
GetOptions('testwvfcn' => \$testwvfcn,
'gettilemat' => \$getTilemat,
'analyzesym' => \$analyzeSym,
'genwfn' => \$genNSCF,
'genfsdft' => \$genFSDFT,
'splconv' => \$convBspline,
'optwvfcn' => \$optwvfcn,
'convdmctstep' => \$convDMCTstep,
'dmc' => \$dmcCalc,
'wvfcnfile=s' => \$wvfcnfile,
'tilemat=i{9}' => \@toptilingmatrix,
'bconds=i{3}' => \@bconds,
'pbc' => \$pbc,
'obc' => \$obc,
'walkers=i' => \$walkers,
'targetpop=i' => \$targetpop,
'vmcblocks=i' => \$vmcblocks,
'withjas:1' => \$withjas,
'vmcwalkers=i' => \$vmcwalkers,
'vmcwarmupsteps=i' => \$vmcwarmupsteps,
'vmctimestep=f' => \$vmctimestep,
'vmcequiltime=f' => \$vmcequiltime,
'vmcdecorrtime=f' => \$vmcdecorrtime,
'numsamples=i' => \$numsamples,
'vmcsteps=i' => \$vmcsteps,
'vmcSubsteps=f' => \$vmcSubsteps,
'vmcdrift' => \$vmcdrift,
'dmcblocks=i' => \$dmcblocks,
'dmcwalkers=i' => \$dmcwalkers,
'dmcwarmupsteps=i' => \$dmcwarmupsteps,
'dmctimestep=f' => \$dmctimestep,
'dmcsteps=i' => \$dmcsteps,
'dmctstep=f' => \$dmctstep,
'dmcequiltime=f' => \$dmcequiltime,
'dmcruntime=f' => \$dmcruntime,
'dmcblocktime=f' => \$dmcblocktime,
'dmcUseTmoves' => \$dmcUseTmoves,
'mindmctstep=f' => \$mindmctstep,
'maxdmctstep=f' => \$maxdmctstep,
'dmctstepinc=f' => \$dmctstepinc,
'minfactor=f' => \$minfactor,
'maxfactor=f' => \$maxfactor,
'factorinc=f' => \$factorinc,
'splfactor=f' => \$splfactor,
'splprec' => \$sglprecsplines,
'spltrunc' => \$truncsplines,
'onebodysplinepts=i' => \$oneBodySplinePts,
'twobodysplinepts=i' => \$twoBodySplinePts,
'onebodyrcut=f' => \$toprcutOneBody,
'twobodyrcut=f' => \$toprcutTwoBody,
'halfboxrcut' => \$halfboxrcut,
'jasperion' => \$jastrowPerIon,
'optsamples=i' => \$optSamples,
'optloops=i' => \$optLoops,
'isAe=i' => \$isAe,
'useGPU' => \$useGPU,
'massivelyparallel' => \$massivelyParallel,
'twistnum=i' => \$twistnum,
'kpoint=f{3}' => \@inSuperCellTwist,
'kgrid=i{3}' => \@inSuperCellKGrid,
'kshift=f{3}' => \@inSuperCellKShift,
'supercellsize=i' => \$targetSsize,
'help' => \$help);
print "supercell size is: $targetSsize\n";
if (!$targetSsize) {
$targetSsize = 1;
}
if (! @toptilingmatrix ) {
@toptilingmatrix = (1, 0, 0, 0, 1, 0, 0, 0, 1);
}
if (! @inSuperCellKGrid) {
@inSuperCellKGrid = (1, 1, 1);
}
if (! @inSuperCellKShift) {
@inSuperCellKShift = (0, 0, 0);
}
if (! @bconds ) {
# in future should check to see which type of dft code we are using before doing this
# for instance, if it is a quantum chemistry type of code, the default boundary conditions
# should be open
@bconds = (1, 1, 1);
}
if ($pbc) {
@bconds = (1, 1, 1);
} elsif ($obc) {
@bconds = (0, 0, 0);
}
my $hasOpenBC = 0;
for (my $i = 0; $i < 3; $i++) {
if ($bconds[$i] == 0) {
$hasOpenBC = 1;
}
}
unless($testwvfcn || $genNSCF || $genFSDFT || $convBspline || $optwvfcn || $dmcCalc || $convDMCTstep || $getTilemat || $analyzeSym) {
globalUsage();
}
for (my $i = 0; $i < 3; $i++) {
if ($inSuperCellKShift[$i] != 0 && $inSuperCellKShift[$i] != 1) {
die "SuperCell K Shifts can only be either 0 or 1 for each direction\n This corresponds to the grid being centerd on 0 or on the center of the cell\n";
}
}
($#ARGV == 0 || $help) || die "Must give a pwscf input file as the argument to this script\n";
my $inputFile = $ARGV[0];
$useGPU = 1;
if ($walkers) {
$vmcwalkers = $walkers;
$dmcwalkers = $walkers;
}
################################################################################
#
#
# Branch of code to test that given a supercell and supercell twists that the provided
# hdf wavefunction file contains the appropriate kpoints for the requested simulations
#
#
# LNS TODO: Needs to be adapted to work with symmetry
#
################################################################################
if ($testwvfcn) {
###################################################################################
# Variable Declarations to be used later
##################################################################################
my ($calcPrefix, $pseudoDir, $outdir, $celldim, $numSpecies);
my ($numAts, $numSpins, @cell_ptv, @atoms_name, @pseudoPotentials);
my (@ionIds, %atNameToPP, @posArray);
#####################################################################################
unless((@toptilingmatrix) && $wvfcnfile && ((@inSuperCellTwist) || (@inSuperCellKGrid))) {
die "Must give an input tilematrix, wavefunction file and either a specific\nkpoint or a kgrid for testwvfcn to make sense\n";
}
my $extractKvecsCommand = $config{kptlister};
print "$extractKvecsCommand\n";
my $kvecoutput = `$extractKvecsCommand $wvfcnfile`;
my @kvecs = split('\s+', $kvecoutput);
my $sstwists;
if ((@inSuperCellTwist)) {
$sstwists = 1;
} else {
$sstwists = $inSuperCellKGrid[0]*$inSuperCellKGrid[1]*$inSuperCellKGrid[2];
}
print "Looking for $sstwists supercell twists\n";
analyzeTwists(\@toptilingmatrix, \@kvecs);
}
################################################################################
#
# Branch of code to get a good tile matrix for a given supercell size
#
################################################################################
if ($getTilemat) {
unless($targetSsize) {
die "Must give a supercellsize for the gettilemat option to make sense!\n";
}
findSupercell($inputFile, $targetSsize, \@toptilingmatrix);
print "@toptilingmatrix\n";
}
################################################################################
#
# Branch of code to generate dummy pwscf files for the supercell so that
# we can let pwscf do the heavy lifting of figuring out which twists are
# equivalent by symmetry and what their multiplicity is
#
# The resulting pwscf files should be run and other parts of this code
# such as genNSCF or genFSDFT will use the results to generate minimal
# lists of k-points for the wavefunction generation step
#
# LNS TODO: Also need to update dmcCalc section so that it only generates
# input files for the required supercell twists
#
################################################################################
if ($analyzeSym) {
unless($targetSsize || @toptilingmatrix ) {
die "Must give a supercellsize or specify tiling matrix for the" .
"supercell for the analyzesym option to make sense!\n";
}
findSupercell($inputFile, $targetSsize, \@toptilingmatrix);
my $numSuperCellTwists = 1;
for (my $i = 0; $i < 3; $i++) {
$numSuperCellTwists *= $inSuperCellKGrid[$i];
}
my $kptstring = "K_POINTS automatic\n";
$kptstring .= "$inSuperCellKGrid[0] $inSuperCellKGrid[1] $inSuperCellKGrid[2] $inSuperCellKShift[0] $inSuperCellKShift[1] $inSuperCellKShift[2]\n";
open(IF, $inputFile) || die "cannot open input file $inputFile given on the command line\n";
my @fdata = <IF>;
close(IF);
genPwscfSymm($inputFile, \@fdata, $kptstring);
my $symmetryFileName = $inputFile;
$symmetryFileName =~ s/\.in//g;
$symmetryFileName =~ s/-scf//g;
$symmetryFileName .= "-SYM";
$symmetryFileName .= "-supertwist${inSuperCellKGrid[0]}${inSuperCellKGrid[1]}${inSuperCellKGrid[2]}";
$symmetryFileName .= "-supershift${inSuperCellKShift[0]}${inSuperCellKShift[1]}${inSuperCellKShift[2]}";
if ($targetSsize) {
$symmetryFileName .= "-S$targetSsize";
}
$symmetryFileName .= ".in";
open(SYMMETRY, ">$symmetryFileName");
print SYMMETRY @fdata;
close(SYMMETRY);
}
################################################################################
#
# Branch of code to generate NSCF input files
#
################################################################################
if ($genNSCF) {
###################################################################################
# Variable Declarations to be used later
##################################################################################
my ($calcPrefix, $pseudoDir, $outdir, $celldim, $numSpecies);
my ($numAts, $numSpins, @cell_ptv, @atoms_name, @pseudoPotentials);
my (@ionIds, %atNameToPP, @posArray);
#####################################################################################
if ($help) {
NSCFUsage();
}
print "Generating files for nscf creation of wavefunctions\n";
if (!$#inSuperCellTwist && (@inSuperCellKGrid || @inSuperCellKShift)) {
die "Must specify either kpoint or both kgrid and kshift, but not another combination\n";
}
if (@inSuperCellKGrid && !@inSuperCellKShift) {
die "Must specify both kgrid and kshift\n";
}
my @superCellTwists;
getSuperCellTwists($inputFile, $targetSsize, \@inSuperCellKGrid, \@inSuperCellKShift, \@superCellTwists);
# print "Before findSupercell call, toptilingmatrix = ";
# for (my $i = 0; $i < 9; $i++) {
# print "$toptilingmatrix[$i] ";
# }
# print "\n";
# print "targetSsize = $targetSsize\n";
findSupercell($inputFile, $targetSsize, \@toptilingmatrix);
# print "After findSupercell call, toptilingmatrix = ";
# for (my $i = 0; $i < 9; $i++) {
# print "$toptilingmatrix[$i] ";
# }
# print "\n";
#####################################################################################
# Parse the pwscf input file for most of the information I will need
#####################################################################################
open(IF, $inputFile) || die "cannot open input file $inputFile given on the command line\n";
my @fdata = <IF>;
close(IF);
parsePwscfInput(\@fdata, \$calcPrefix, \$pseudoDir, \$outdir, \$celldim, \$numSpecies, \$numAts,
\$numSpins, \@cell_ptv, \@atoms_name, \@pseudoPotentials, \@ionIds, \%atNameToPP,
\@posArray);
#####################################################################################
my @primCellKpts;
print "About to get Primitive Cell K-Points\n";
my $numsskpts = ($#superCellTwists+1)/4;
print "Number of supercell k-points: $numsskpts\n";
print "Outside getPrimCellKpts call, toptilingmatrix = ";
for (my $i = 0; $i < 9; $i++) {
print "$toptilingmatrix[$i] ";
}
print "\n";
getPrimCellKpts(\@cell_ptv, \@superCellTwists, \@toptilingmatrix, \@primCellKpts, \@inSuperCellKGrid, \@inSuperCellKShift);
# my @superCellKpts;
# getKVectors(\@superCellKpts, \@cell_ptv, \@toptilingmatrix, \@inSuperCellKGrid, \@inSuperCellKShift);
my $kPointsSection = "K_POINTS {crystal}\n";
my $numkpts = ($#primCellKpts+1)/4;
$kPointsSection .= "$numkpts\n";
for (my $i = 0; $i <= $#primCellKpts; $i+=4) {
$kPointsSection .= sprintf (" %16.14f %16.14f %16.14f %16.14f\n", $primCellKpts[$i],$primCellKpts[$i+1],$primCellKpts[$i+2],$primCellKpts[$i+3]);
}
my @nscfData = @fdata;
genNscfPrep(\@nscfData, $kPointsSection);
my $nscfFileName = $inputFile;
$nscfFileName =~ s/\.in//g;
$nscfFileName =~ s/-scf//g;
$nscfFileName .= "-supertwist${inSuperCellKGrid[0]}${inSuperCellKGrid[1]}${inSuperCellKGrid[2]}";
$nscfFileName .= "-supershift${inSuperCellKShift[0]}${inSuperCellKShift[1]}${inSuperCellKShift[2]}";
if ($targetSsize) {
$nscfFileName .= "-S$targetSsize";
}
$nscfFileName .= "-nscf.in";
open(NSCF, ">$nscfFileName");
print NSCF @nscfData;
close(NSCF);
my @pw2xData;
genPw2qmcpack(\@pw2xData, $outdir, $calcPrefix);
my $pw2xFileName = $inputFile;
$pw2xFileName =~ s/\.in//g;
$pw2xFileName =~ s/-scf//g;
$pw2xFileName .= "-supertwist${inSuperCellKGrid[0]}${inSuperCellKGrid[1]}${inSuperCellKGrid[2]}";
$pw2xFileName .= "-supershift${inSuperCellKShift[0]}${inSuperCellKShift[1]}${inSuperCellKShift[2]}";
if ($targetSsize) {
$pw2xFileName .= "-S$targetSsize";
}
$pw2xFileName .= "-pw2x.in";
open(PW2X, ">$pw2xFileName");
print PW2X @pw2xData;
close(PW2X);
}
################################################################################
#
# Branch of code to generate PSCF and KZK input files, also gives pw2casino input
# so that Finite kinetic energy of the specific kpoints can be found. Note that
# KZK is probably not using the right cell-size in choosing the DFT functional
#
################################################################################
if ($genFSDFT) {
###################################################################################
# Variable Declarations to be used later
##################################################################################
my ($calcPrefix, $pseudoDir, $outdir, $celldim, $numSpecies);
my ($numAts, $numSpins, @cell_ptv, @atoms_name, @pseudoPotentials);
my (@ionIds, %atNameToPP, @posArray);
#####################################################################################
if ($help) {
FSDFTUsage();
}
print "Generating files for pscf calculation of energy and KZK correction\n";
if (!$#inSuperCellTwist && (@inSuperCellKGrid || @inSuperCellKShift)) {
die "Must specify either kpoint or both kgrid and kshift, but not another combination\n";
}
if (@inSuperCellKGrid && !@inSuperCellKShift) {
die "Must specify both kgrid and kshift\n";
}
my @superCellTwists;
getSuperCellTwists($inputFile, $targetSsize, \@inSuperCellKGrid, \@inSuperCellKShift, \@superCellTwists);
findSupercell($inputFile, $targetSsize, \@toptilingmatrix);
#####################################################################################
# Parse the pwscf input file for most of the information I will need
#####################################################################################
open(IF, $inputFile) || die "cannot open input file $inputFile given on the command line\n";
my @fdata = <IF>;
close(IF);
parsePwscfInput(\@fdata, \$calcPrefix, \$pseudoDir, \$outdir, \$celldim, \$numSpecies, \$numAts,
\$numSpins, \@cell_ptv, \@atoms_name, \@pseudoPotentials, \@ionIds, \%atNameToPP,
\@posArray);
#####################################################################################
my @primCellKpts;
print "About to get Primitive Cell K-Points\n";
my $numsskpts = ($#superCellTwists+1)/4;
print "Number of supercell k-points: $numsskpts\n";
getPrimCellKpts(\@cell_ptv, \@superCellTwists, \@toptilingmatrix, \@primCellKpts, \@inSuperCellKGrid, \@inSuperCellKShift);
# my @superCellKpts;
# getKVectors(\@superCellKpts, \@cell_ptv, \@toptilingmatrix, \@inSuperCellKGrid, \@inSuperCellKShift);
my $kPointsSection = "K_POINTS {crystal}\n";
my $numkpts = ($#primCellKpts+1)/4;
$kPointsSection .= "$numkpts\n";
for (my $i = 0; $i <= $#primCellKpts; $i+=4) {
$kPointsSection .= sprintf (" %16.14f %16.14f %16.14f %16.14f\n", $primCellKpts[$i],$primCellKpts[$i+1],$primCellKpts[$i+2],$primCellKpts[$i+3]);
}
my @pscfData = @fdata;
genPseudoScfPrep(\@pscfData, $kPointsSection);
my $pscfFileName = $inputFile;
$pscfFileName =~ s/\.in//g;
$pscfFileName =~ s/-scf//g;
$pscfFileName .= "-supertwist${inSuperCellKGrid[0]}${inSuperCellKGrid[1]}${inSuperCellKGrid[2]}";
$pscfFileName .= "-supershift${inSuperCellKShift[0]}${inSuperCellKShift[1]}${inSuperCellKShift[2]}";
if ($targetSsize) {
$pscfFileName .= "-S$targetSsize";
}
$pscfFileName .= "-pscf.in";
open(PSCF, ">$pscfFileName");
print PSCF @pscfData;
close(PSCF);
my @kzkData = @fdata;
genKzkPrep(\@kzkData, $kPointsSection);
my $kzkFileName = $inputFile;
$kzkFileName =~ s/\.in//g;
$kzkFileName =~ s/-scf//g;
$kzkFileName .= "-supertwist${inSuperCellKGrid[0]}${inSuperCellKGrid[1]}${inSuperCellKGrid[2]}";
$kzkFileName .= "-supershift${inSuperCellKShift[0]}${inSuperCellKShift[1]}${inSuperCellKShift[2]}";
if ($targetSsize) {
$kzkFileName .= "-S$targetSsize";
}
$kzkFileName .= "-kzk.in";
open(KZK, ">$kzkFileName");
print KZK @kzkData;
close(KZK);
my @pw2casino;
genPw2casino(\@pw2casino, $outdir, $calcPrefix);
my $pw2casinoFileName = $inputFile;
$pw2casinoFileName =~ s/\.in//g;
$pw2casinoFileName =~ s/-scf//g;
$pw2casinoFileName .= "-supertwist${inSuperCellKGrid[0]}${inSuperCellKGrid[1]}${inSuperCellKGrid[2]}";
$pw2casinoFileName .= "-supershift${inSuperCellKShift[0]}${inSuperCellKShift[1]}${inSuperCellKShift[2]}";
if ($targetSsize) {
$pw2casinoFileName .= "-S$targetSsize";
}
$pw2casinoFileName .= "-pw2casino.in";
open(PW2CASINO, ">$pw2casinoFileName");
print PW2CASINO @pw2casino;
close(PW2CASINO);
}
################################################################################
#
# Branch of code to generate qmcpack input files to test convergence of the
# spacing of the spline mesh. These will be VMC calculations with no jastrow
# OR, if --withjas is given then we will start from an optimized jastrow as
# found in the optimization
#
################################################################################
if ($convBspline) {
my $calcType = 0;
my $usage = "Must specify all of the keywords:\n";
$usage .= " wvfcnfile, vmcequiltime, vmcdecorrtime, vmctimestep, numsamples, minfactor,\n";
$usage .= " maxfactor and factorinc\n";
$usage .= "when doing a spline convergence test\n\n";
$usage .= "Can also give withjas keyword to use the contents of the optimization directory to specify\n";
$usage .= "an initial jastrow\n";
if(($wvfcnfile && $vmcequiltime && $vmcdecorrtime && $vmctimestep && $numsamples && $minfactor && $maxfactor && $factorinc)) {
$calcType = 2;
} else {
die $usage;
}
###################################################################################
# Variable Declarations to be used later
##################################################################################
my ($calcPrefix, $pseudoDir, $outdir, $celldim, $numSpecies);
my ($numAts, $numSpins, @cell_ptv, @atoms_name, @pseudoPotentials);
my (@ionIds, %atNameToPP, @posArray);
my ($baseName, @fdata, $topSpinDependentWvfcn);
my (@atomsCharge, @atomsValence, @atomsAtomicNumbers);
my ($numUpElec, $numDownElec, $numelec);
#####################################################################################
# In an effort to refactor and simplify, put everything until the parts
# where we are getting qmc input sections into a single function
#####################################################################################
findSupercell($inputFile, $targetSsize, \@toptilingmatrix);
getSystemInformation($inputFile, $calcPrefix, $pseudoDir, $outdir, $celldim, $numSpecies,
$numAts, $numSpins, \@cell_ptv, \@atoms_name, \@pseudoPotentials,
\@ionIds, \%atNameToPP, \@posArray, $baseName, \@fdata, $topSpinDependentWvfcn,
\@toptilingmatrix,, $targetSsize, \@atomsCharge, \@atomsValence, \@atomsAtomicNumbers,
$numelec, $numUpElec, $numDownElec);
#########################################################################################
# get the hamiltonian string
#########################################################################################
my $hamiltonianString = getHamiltonianString(0, \%atNameToPP, 0, 0, 0, $isAe, \@atomsCharge, $hasOpenBC);
#########################################################################################
#########################################################################################
# get the VMC section
#########################################################################################
my $vmcUseDrift = 0;
if ($vmcdrift) {
$vmcUseDrift = 1;
}
unless ($vmcwalkers) {
$vmcwalkers = 1;
}
unless ($vmcblocks) {
$vmcblocks = 32;
}
my $vmcSection;
if ($calcType == 2) {
$vmcSection = getVMCSection($useGPU, $vmctimestep, $vmcequiltime, $vmcdecorrtime,
$vmcblocks, $vmcwalkers, $numsamples, $vmcUseDrift, 0);
}
#########################################################################################
#########################################################################################
# get the qmc footer
#########################################################################################
my $qmcFooterString = getQmcpackFooter();
#########################################################################################
my $splDirName;
my $optBaseName = "opt-$baseName";
if ($targetSsize) {
$splDirName = "bsplineConv-S$targetSsize";
$baseName = $baseName . "-S$targetSsize";
} else {
$splDirName = "bsplineConv";
}
mkdir $splDirName;
my $optDirSpecies;
if ($targetSsize) {
$optDirSpecies = "optimization-S$targetSsize";
$optBaseName .= "-S$targetSsize.s001.scalar.dat";
} else {
$optDirSpecies = "optimization";
$optBaseName .= ".s001.scalar.dat";
}
my $lowestJasPerSpeciesSeq = -1;
my $lowestJasPerSpeciesEn = 100000;
if (-d $optDirSpecies) {
($lowestJasPerSpeciesSeq, $lowestJasPerSpeciesEn) = findLowestEnergyWvfcn($optDirSpecies, $optBaseName);
}
my $lowestJasPerIonSeq = -1;
my $lowestJasPerIonEn = 100000;
my $optDirIon;
if ($targetSsize) {
$optDirIon = "optimization-JastrowPerIon-S$targetSsize";
} else {
$optDirIon = "optimization-JastrowPerIon";
}
if (-d $optDirIon) {
($lowestJasPerIonSeq, $lowestJasPerIonEn) = findLowestEnergyWvfcn($optDirIon, $optBaseName);
}
my $lowestseq;
my $optDir;
if ($lowestJasPerIonEn < $lowestJasPerSpeciesEn) {
$optDir = $optDirIon;
$lowestseq = $lowestJasPerIonSeq;
$jastrowPerIon = 1;
} else {
$optDir = $optDirSpecies;
$lowestseq = $lowestJasPerSpeciesSeq;
$jastrowPerIon = 0;
}
# Loop over mesh factors and write the appropriate qmcpack input files
if ($massivelyParallel) {
open (FILELIST, ">$splDirName/files");
}
for (my $splineFactor = $minfactor; $splineFactor < $maxfactor+0.0001; $splineFactor+= $factorinc) {
$splineFactor = sprintf("%3.2f", $splineFactor);
my $jobid = "$baseName-f" . $splineFactor;
my $fname = "$splDirName/$baseName-f" . $splineFactor . ".xml";
my $jasOptBaseName;
my $wvfcnString;
if ($withjas) {
# $wvfcnString = getWvfcnStringFromOptDir($optDir, $optBaseName, $twistnum, $splineFactor, $useGPU, $wvfcnfile, $lowestseq, \@toptilingmatrix);
$wvfcnString = getWvfcnStringFromOptDir2($optDir, $optBaseName, $lowestseq, 0, !$jastrowPerIon, \@atoms_name, $numAts, \@ionIds, "../" . $wvfcnfile,
\@toptilingmatrix, $twistnum, $useGPU, 1, $splineFactor, $sglprecsplines, $truncsplines,
$numUpElec, $numDownElec, $topSpinDependentWvfcn, $isAe, \@atomsCharge);
} else {
my @dummyArr;
$wvfcnString = getWavefunctionString(0, 0, 0, 0, $toprcutTwoBody,
\@dummyArr, \@dummyArr, \@atoms_name,
$numAts, \@ionIds, 0, $toprcutOneBody, \@dummyArr, "../" . $wvfcnfile,
\@toptilingmatrix, $twistnum, $useGPU, 1,
$splineFactor, $sglprecsplines, $truncsplines, $numUpElec,
$numDownElec, $topSpinDependentWvfcn, $isAe, \@atomsCharge);
}
my $qmcHeaderString = getQmcpackHeader($jobid, 1, "Mesh Size Convergence Test for $baseName with factor = $splineFactor", 49154);
########################################################################################
# Get the particleset string.
# TODO : Make this so that an auxiliary particleset is not generated when generateComplexWavefunction == 0
########################################################################################
my $ptclsetString = getPtclSetString(0, !$jastrowPerIon, \@cell_ptv, $numUpElec,
$numDownElec, $numAts, $#atoms_name, \@atoms_name, \@atomsCharge,
\@atomsValence, \@atomsAtomicNumbers, \@posArray,
\@ionIds, \@bconds);
########################################################################################
my $qmcFile = $qmcHeaderString . $ptclsetString . $wvfcnString . $hamiltonianString . "\n\n". $vmcSection . $qmcFooterString;
open(CONVFILE, ">$fname");
print CONVFILE $qmcFile;
close(CONVFILE);
if ($massivelyParallel) {
my $locfname = "$baseName-f" . $splineFactor . ".xml";
print FILELIST "$locfname\n";
}
}
if ($massivelyParallel) {
close(FILELIST);
}
}
####################################################################################
#
# Branch of code to generate dmc input file using an already completed optimization
#
# LNS TODO: Need to update this to take advantage of the symmetry information
#
####################################################################################
if ($dmcCalc) {
my $calcType = 0;
if (($wvfcnfile && $vmcequiltime && $vmcdecorrtime && $vmctimestep && $dmctstep && $dmcequiltime &&
$dmcruntime && $dmcblocktime && $targetpop)) {
$calcType = 2;
} else {
die "Must specify all of the keywords: wvfcnfile, vmctimestep, vmcequiltime, vmcdecorrtime, dmctstsp, dmcequiltime, dmcruntime\ndmcblocktime and targetpop when doing a DMC calculation\n";
}
###################################################################################
# Variable Declarations to be used later
##################################################################################
my ($calcPrefix, $pseudoDir, $outdir, $celldim, $numSpecies);
my ($numAts, $numSpins, @cell_ptv, @atoms_name, @pseudoPotentials);
my (@ionIds, %atNameToPP, @posArray);
my ($baseName, @fdata, $topSpinDependentWvfcn);
my (@atomsCharge, @atomsValence, @atomsAtomicNumbers);
my ($numUpElec, $numDownElec, $numelec, $numSupercellTwists);
#####################################################################################
# In an effort to refactor and simplify, put everything until the parts
# where we are getting qmc input sections into a single function
#####################################################################################
findSupercell($inputFile, $targetSsize, \@toptilingmatrix);
print "Target supercell size is $targetSsize\n";
getSystemInformation($inputFile, $calcPrefix, $pseudoDir, $outdir, $celldim, $numSpecies,
$numAts, $numSpins, \@cell_ptv, \@atoms_name, \@pseudoPotentials,
\@ionIds, \%atNameToPP, \@posArray, $baseName, \@fdata, $topSpinDependentWvfcn,
\@toptilingmatrix, $targetSsize, \@atomsCharge, \@atomsValence, \@atomsAtomicNumbers,
$numelec, $numUpElec, $numDownElec);
print "baseName = $baseName\n";
my @superCellTwists;
getSuperCellTwists($inputFile, $targetSsize, \@inSuperCellKGrid, \@inSuperCellKShift, \@superCellTwists);
$numSupercellTwists = ($#superCellTwists+1)/4;
#########################################################################################
# Grab optimized wavefunction by inspecting the output of optimization runs
#########################################################################################
my $optDirSpecies;
my $optBaseName = "opt-$baseName";
if ($targetSsize) {
$optDirSpecies = "optimization-S$targetSsize";
$optBaseName .= "-S$targetSsize.s001.scalar.dat";
} else {
$optDirSpecies = "optimization";
$optBaseName .= ".s001.scalar.dat";
}
my $lowestJasPerSpeciesSeq = -1;
my $lowestJasPerSpeciesEn = 100000;
if (-d $optDirSpecies) {
($lowestJasPerSpeciesSeq, $lowestJasPerSpeciesEn) = findLowestEnergyWvfcn($optDirSpecies, $optBaseName);
}
my $lowestJasPerIonSeq = -1;
my $lowestJasPerIonEn = 100000;
my $optDirIon;
if ($targetSsize) {
$optDirIon = "optimization-JastrowPerIon-S$targetSsize";
} else {
$optDirIon = "optimization-JastrowPerIon";
}
if (-d $optDirIon) {
($lowestJasPerIonSeq, $lowestJasPerIonEn) = findLowestEnergyWvfcn($optDirIon, $optBaseName);
}
my $lowestseq;
my $optDir;
if ($lowestJasPerIonEn < $lowestJasPerSpeciesEn) {
$optDir = $optDirIon;
$lowestseq = $lowestJasPerIonSeq;
$jastrowPerIon = 1;
} else {
$optDir = $optDirSpecies;
$lowestseq = $lowestJasPerSpeciesSeq;
$jastrowPerIon = 0;
}
my @wvfcnStrings;
for (my $i = 0; $i < $numSupercellTwists; $i++) {
my @kpoint = ($superCellTwists[$i*4], $superCellTwists[$i*4+1], $superCellTwists[$i*4+2]);
#my $wvfcnString = getWvfcnStringFromOptDir($optDir, $optBaseName, $i, $splfactor, $useGPU, $wvfcnfile, $lowestseq, \@toptilingmatrix);
my $wvfcnString = getWvfcnStringFromOptDir2($optDir, $optBaseName, $lowestseq, 0, !$jastrowPerIon, \@atoms_name, $numAts, \@ionIds, "../" . $wvfcnfile,
\@toptilingmatrix, -1, $useGPU, 1, $splfactor, $sglprecsplines, $truncsplines,
$numUpElec, $numDownElec, $topSpinDependentWvfcn, $isAe, \@atomsCharge, \@kpoint);
push(@wvfcnStrings, $wvfcnString);
}
#########################################################################################
# get the hamiltonian string
#########################################################################################
my $hamiltonianString = getHamiltonianString(0, \%atNameToPP, !$hasOpenBC, 0, 1, $isAe, \@atomsCharge);
#########################################################################################
#########################################################################################
# Get the particleset string.
# TODO : Make this so that an auxiliary particleset is not generated when generateComplexWavefunction == 0
# TODO : Test that this works with a non-identity tiling matrix generated above
#########################################################################################
my $ptclsetString = getPtclSetString(0, !$jastrowPerIon, \@cell_ptv, $numUpElec,
$numDownElec, $numAts, $#atoms_name, \@atoms_name, \@atomsCharge,
\@atomsValence, \@atomsAtomicNumbers, \@posArray,
\@ionIds, \@bconds);
#########################################################################################
#########################################################################################
# get the VMC section
#########################################################################################
my $vmcUseDrift = 0;
if ($vmcdrift) {
$vmcUseDrift = 1;
}
unless ($vmcwalkers) {
$vmcwalkers = 1;
}
my $vmcSection;
if ($calcType == 2) {
$vmcSection = getVMCSection($useGPU, $vmctimestep, $vmcequiltime, $vmcdecorrtime,
1, $vmcwalkers, $vmcwalkers, $vmcUseDrift, 1);
}
#########################################################################################
#########################################################################################
# get the qmc header and footer
#########################################################################################
my @qmcHeaderStrings;
if ($targetSsize) {
$baseName = $baseName . "-S$targetSsize";
}
for (my $i = 0; $i < $numSupercellTwists; $i++) {
my $jobid = "$baseName-dmc";
if ($numSupercellTwists > 1) {
$jobid .= "-tw$i";
}
my $qmcHeaderString = getQmcpackHeader($jobid, 1, "DMC for $baseName-tw$i", 49154);
push(@qmcHeaderStrings, $qmcHeaderString);
}
my $qmcFooterString = getQmcpackFooter();
#########################################################################################
my $dmcdirname = "dmc";
$dmcdirname .= "-supertwist${inSuperCellKGrid[0]}${inSuperCellKGrid[1]}${inSuperCellKGrid[2]}";
$dmcdirname .= "-supershift${inSuperCellKShift[0]}${inSuperCellKShift[1]}${inSuperCellKShift[2]}";
if ($targetSsize) {
$dmcdirname .= "-S$targetSsize";
}
mkdir "$dmcdirname";
my $dmcSection;
## Do three warmup sections where we run for $dmcequiltime using stochastic reconfiguration
## larget timesteps and one walker per thread
my $firsttstep = 0.1;
my $secondtstep = 0.05;
my $thirdtstep = $dmctstep*2;
$dmcSection .= getDMCSectionNew($useGPU, $firsttstep, $dmcequiltime, $dmcequiltime,
$firsttstep, $dmcUseTmoves, 0, 0, 1);
$dmcSection .= getDMCSectionNew($useGPU, $secondtstep, $dmcequiltime, $dmcequiltime,
$secondtstep, $dmcUseTmoves, 0, 0, 1);
$dmcSection .= getDMCSectionNew($useGPU, $thirdtstep, $dmcequiltime, $dmcequiltime,
$thirdtstep, $dmcUseTmoves, 0, 0, 1);
## Now do a final run where we have increased the number of walkers and use the normal
## population control algorithm
if ($massivelyParallel) {
# for massively parallel simulation, use the one walker per thread provided.
# note this can be dangerous, if population size bias is not zero then different
# runs with different numbers of processors will produce different answers!!
$dmcSection .= getDMCSectionNew($useGPU, $dmctstep, $dmcequiltime, $dmcruntime,
$dmcblocktime, $dmcUseTmoves, 0, $targetpop, 0);
} else {
$dmcSection .= getDMCSectionNew($useGPU, $dmctstep, $dmcequiltime, $dmcruntime,
$dmcblocktime, $dmcUseTmoves, $targetpop, 0, 0);
}
if ($massivelyParallel) {
open (FILELIST, ">$dmcdirname/files");
}
for (my $i = 0; $i < $numSupercellTwists; $i++) {
my $qmcFile = $qmcHeaderStrings[$i] . $ptclsetString . $wvfcnStrings[$i] . $hamiltonianString;
$qmcFile .= "\n\n" . $vmcSection . $dmcSection . $qmcFooterString;
my $fname;
if ($numSupercellTwists > 1) {
$fname = "$dmcdirname/$baseName-dmc-tw$i.xml";
} else {
$fname = "$dmcdirname/$baseName-dmc.xml";
}
open(DMC, ">$fname");
print DMC $qmcFile;
close(DMC);
if ($massivelyParallel) {
my $locfname = "$baseName-dmc-tw$i.xml";
print FILELIST "$locfname\n";
}
}
if ($massivelyParallel) {
close(FILELIST);
}
}
################################################################################
#
#
# Branch of code to generate qmcpack input files to optimize jastrow factors
# currently blindly using Jeremy's recommended block for Al.
# TODO: Add facility to use rescaling for optimization rather than quartic.
# This will require decoupling optsamples from the number of vmc steps
# so that H and S matrices can be relatively well converged without having
# too many samples. This will be extremely useful on machines which have
# small amounts of memory.
#
#
################################################################################
if ($optwvfcn) {
my $usage = "Must specify all of the keywords:\n";
$usage .= " wvfcnfile, splfactor, vmctimestep, vmcequiltime, vmcdecorrtime\n";
$usage .= " optsamples, optloops, onebodysplinepts and twobodysplinepts\n";
$usage .= "when optimizing a wavefunction\n";
my $calcType = 0;
if (($wvfcnfile && $splfactor && $vmctimestep, $vmcequiltime, $vmcdecorrtime
&& $optSamples && $optLoops && $oneBodySplinePts && $twoBodySplinePts )) {
$calcType = 2;
} else {
die $usage;
}
if ($hasOpenBC && (!$halfboxrcut && (!$toprcutTwoBody || !$toprcutOneBody))) {
die "If one of the boundary conditions is open (n instead of p)\n Then you must specify either halfboxrcut or both onebodyrcut and twobodyrcut\n";
}
###################################################################################
# Variable Declarations to be used later
##################################################################################
my ($calcPrefix, $pseudoDir, $outdir, $celldim, $numSpecies);
my ($numAts, $numSpins, @cell_ptv, @atoms_name, @pseudoPotentials);
my (@ionIds, %atNameToPP, @posArray);
my ($baseName, @fdata, $topSpinDependentWvfcn);
my (@atomsCharge, @atomsValence, @atomsAtomicNumbers);
my ($numUpElec, $numDownElec, $numelec);
#####################################################################################
# In an effort to refactor and simplify, put everything until the parts
# where we are getting qmc input sections into a single function
#####################################################################################
findSupercell($inputFile, $targetSsize, \@toptilingmatrix);
print "targetSsize = $targetSsize\n";
getSystemInformation($inputFile, $calcPrefix, $pseudoDir, $outdir, $celldim, $numSpecies,
$numAts, $numSpins, \@cell_ptv, \@atoms_name, \@pseudoPotentials,
\@ionIds, \%atNameToPP, \@posArray, $baseName, \@fdata, $topSpinDependentWvfcn,
\@toptilingmatrix, $targetSsize, \@atomsCharge, \@atomsValence, \@atomsAtomicNumbers,
$numelec, $numUpElec, $numDownElec);