			#!/usr/bin/perl

			# Usage: h2.pl <nx> <ny> <nz> <rs> > data.h2
			#
			# Generates rectangular lattice of hydrogen atoms, # in each direction = nx,
			# with Wigner radius rs.
			# ...
			# Shifts H atoms in alternating directions so they form H2 molecule
			# starting structures.

			$nx = shift(@ARGV);
			$ny = shift(@ARGV);
			$nz = shift(@ARGV);
			$rs = shift(@ARGV);

			$L = 1.6119919540164693 * $rs; # length of unit cell ((4/3 pi)^(1/3)
			$re = 1.823572; # electron radius

			$dshift = 0.5;

			$idx = 0;
			for ($x = 0; $x < $nx; $x++)
			{
			for ($y = 0; $y < $ny; $y++)
			{
			$dsign = 1;
			for ($z = 0; $z < $nz; $z++)
			{
			$xnuc[$idx] = $x * $L + 0.5 * $L;
			$ynuc[$idx] = $y * $L + 0.5 * $L;
			$znuc[$idx] = $z * $L + 0.5 * $L + $dshift * $dsign;
			$dsign = -$dsign;
			$idx++;
			}
			}
			}

			$numnuc = $idx;

			# Print length of supercell

			printf("Created with h2.pl\n\n");
			printf("%d atoms\n",$numnuc*2);
			printf("2 atom types\n\n");
			printf("%f %f xlo xhi\n", 0, $L * $nx);
			printf("%f %f ylo yhi\n", 0, $L * $ny);
			printf("%f %f zlo zhi\n\n", 0, $L * $nz);
			printf("Masses\n\n");
			printf("1 1.007940\n");
			printf("2 1.000000\n\n");
			printf("Atoms\n\n");

			$j=0;

			# Print out the nuclei and the core electrons
			for ($i = 0; $i < $numnuc; $i++)
			{
			printf("%i %i %f %i %f %f %f %f\n", $j+=1, 1, 1.0, 0, 0.0, $xnuc[$i], $ynuc[$i], $znuc[$i]);
			}

			$spin = 1;
			for ($i = 0; $i < $numnuc; $i++)
			{
			if ($spin == 1) {$spin = -1;} else {$spin = 1;}
			printf("%i %i %f %i %f %f %f %f\n", $j+=1, 2, 0.0, $spin, $re, $xnuc[$i], $ynuc[$i], $znuc[$i]);
			}

lammps/tools/eff/structure_generators/h2.pl
1aeecfb0cfcflammm-master-deprecated

h2.pl
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