forked from lijiext/lammps
68 lines
1.6 KiB
Raku
Executable File
68 lines
1.6 KiB
Raku
Executable File
#!/usr/bin/perl
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# Usage: ./Uniform-electron-gas.pl <nx> <ny> <nz> <rs> > data.uniform-e-gas
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#
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# Generates a uniform electron gas using electrons on an NaCl lattice.
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$nx = shift(@ARGV);
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$ny = shift(@ARGV);
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$nz = shift(@ARGV);
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$rs = shift(@ARGV);
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# This part changes for different lattices
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@xunit = (0, 0.5, 0.5, 0, 0, 0.5, 0.5, 0);
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@yunit = (0, 0, 0.5, 0.5, 0.5, 0.5, 0, 0);
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@zunit = (0, 0, 0, 0, 0.5, 0.5, 0.5, 0.5);
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$volume = 1;
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$elecs_per_cell = 8;
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$L = $rs * ((4/3) * 3.14159265 * $elecs_per_cell / $volume) ** (1/3); # length of unit cell
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$r_elec = $rs * sqrt(1.5 / 1.1050);
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$Lx = $L;
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$Ly = $L;
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$Lz = $L;
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$idx = 0;
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for ($x = 0; $x < $nx; $x++)
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{
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for ($y = 0; $y < $ny; $y++)
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{
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for ($z = 0; $z < $nz; $z++)
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{
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for ($i = 0; $i <= $#xunit; $i++)
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{
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$xnuc[$idx] = $x * $Lx + $xunit[$i] * $L;
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$ynuc[$idx] = $y * $Ly + $yunit[$i] * $L;
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$znuc[$idx] = $z * $Lz + $zunit[$i] * $L;
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$idx++;
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}
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}
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}
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}
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$numnuc = $idx;
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# Print length of supercell
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printf("Created with Uniform-electron-gas.pl\n\n");
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printf("%d atoms\n",$numnuc);
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printf("1 atom types\n\n");
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printf("%f %f xlo xhi\n", 0, $Lx * $nx);
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printf("%f %f ylo yhi\n", 0, $Ly * $ny);
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printf("%f %f zlo zhi\n\n", 0, $Lz * $nz);
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printf("Masses\n\n");
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printf("1 1.000000\n\n");
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printf("Atoms\n\n");
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$j = 0;
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# Print out the electrons
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for ($i = 0; $i < $numnuc; $i += 2)
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{
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 0.0, 1, 1, $r_elec, $xnuc[$i], $ynuc[$i], $znuc[$i]);
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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]);
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}
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printf("\n");
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