Uniform-electron-gas.pl
faf9b4f21b84lammm-master

Uniform-electron-gas.pl
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			#!/usr/bin/perl

			# Usage: ./Uniform-electron-gas.pl <nx> <ny> <nz> <rs> > data.uniform-e-gas
			#
			# Generates a uniform electron gas using electrons on an NaCl lattice.

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

			# This part changes for different lattices
			@xunit = (0, 0.5, 0.5, 0, 0, 0.5, 0.5, 0);
			@yunit = (0, 0, 0.5, 0.5, 0.5, 0.5, 0, 0);
			@zunit = (0, 0, 0, 0, 0.5, 0.5, 0.5, 0.5);
			$volume = 1;
			$elecs_per_cell = 8;

			$L = $rs * ((4/3) * 3.14159265 * $elecs_per_cell / $volume) ** (1/3); # length of unit cell
			$r_elec = $rs * sqrt(1.5 / 1.1050);

			$Lx = $L;
			$Ly = $L;
			$Lz = $L;

			$idx = 0;
			for ($x = 0; $x < $nx; $x++)
			{
			for ($y = 0; $y < $ny; $y++)
			{
			for ($z = 0; $z < $nz; $z++)
			{
			for ($i = 0; $i <= $#xunit; $i++)
			{
			$xnuc[$idx] = $x * $Lx + $xunit[$i] * $L;
			$ynuc[$idx] = $y * $Ly + $yunit[$i] * $L;
			$znuc[$idx] = $z * $Lz + $zunit[$i] * $L;
			$idx++;
			}
			}
			}
			}

			$numnuc = $idx;

			# Print length of supercell

			printf("Created with Uniform-electron-gas.pl\n\n");
			printf("%d atoms\n",$numnuc);
			printf("1 atom types\n\n");
			printf("%f %f xlo xhi\n", 0, $Lx * $nx);
			printf("%f %f ylo yhi\n", 0, $Ly * $ny);
			printf("%f %f zlo zhi\n\n", 0, $Lz * $nz);
			printf("Masses\n\n");
			printf("1 1.000000\n\n");
			printf("Atoms\n\n");

			$j = 0;

			# Print out the electrons
			for ($i = 0; $i < $numnuc; $i += 2)
			{
			printf("%i %i %f %i %f %f %f %f\n", $j+=1, 0.0, 1, 1, $r_elec, $xnuc[$i], $ynuc[$i], $znuc[$i]);
			printf("%i %i %f %i %f %f %f %f\n", $j+=1, 0.0, 1, -1, $r_elec, $xnuc[$i+1], $ynuc[$i+1], $znuc[$i+1]);
			}

			printf("\n");