CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
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Types <strong>of</strong> particles in pair (1-4, 1-4)<br />
1 1<br />
Total weight<br />
upbin_numall<br />
Bin contents<br />
matuptotbin(1)<br />
...<br />
matuptotbin(nbin)<br />
END SET 1<br />
START SET 2<br />
Types <strong>of</strong> particles in pair (1-4, 1-4)<br />
1 2<br />
Total weight<br />
dnbin_numall<br />
Bin contents<br />
matdntotbin(1)<br />
...<br />
matdntotbin(nbin)<br />
END SET 2<br />
END SPHERICAL PCF<br />
[this example is for homogeneous system]<br />
START SPHERICAL PCF<br />
Accumulation carried out using<br />
VMC/DMC<br />
Number <strong>of</strong> bins<br />
nbin<br />
Cut<strong>of</strong>f radius (in atomic units)<br />
rcut<strong>of</strong>f [usually the wigner_seitz radius]<br />
Accumulation mode (1=fixed particle, 2=homogeneous system)<br />
2<br />
Number <strong>of</strong> sets<br />
3<br />
START SET 1<br />
Types <strong>of</strong> particles in pair<br />
1 1<br />
Total weight<br />
no. <strong>of</strong> accum steps<br />
Bin contents<br />
corrdata(1,1,1)<br />
...<br />
corrdata(nbin,1,1)<br />
END SET 1<br />
START SET 2<br />
Types <strong>of</strong> particles in pair<br />
1 2<br />
...<br />
END SET 2<br />
START SET 3<br />
Types <strong>of</strong> particles in pair<br />
2 2<br />
...<br />
END SET 3<br />
END SPHERICAL PCF<br />
START STRUCTURE FACTOR<br />
Accumulation carried out using<br />
VMC/DMC<br />
Use G vector set<br />
1<br />
Number <strong>of</strong> sets for rho_a(G)*rho_b(-G)<br />
3<br />
START SET 1<br />
Types <strong>of</strong> particles in pair<br />
1 1<br />
Total weight<br />
96
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