CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
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EBEST (DMC only) Best estimate <strong>of</strong> the ground-state energy (mixed estimate);<br />
ACC (DMC only) Acceptance ratio at this time step;<br />
TEFF (DMC only) Effective time step;<br />
DIPOLE1–3 x-, y- and z-components <strong>of</strong> the dipole moment.<br />
DIPOLESQ Squared magnitude <strong>of</strong> the dipole moment.<br />
FUTURE0–10 (DMC only) Future-walking data.<br />
• The end <strong>of</strong> equilibration and the start <strong>of</strong> statistics accumulation in DMC is indicated by the line<br />
‘#### START STATS’. If there is more than one occurrence <strong>of</strong> this line in the file then the last<br />
occurrence is taken to mark the boundary (though recent—10/2011—modifications to the code<br />
have sought to reduce the likelihood <strong>of</strong> this happening, since it can be confusing).<br />
7.11 Expectation-value file: expval.data<br />
The expval.data file may contain a large variety <strong>of</strong> data sets. This specification describes the<br />
format <strong>of</strong> the density, spin density, spin-density matrix, reciprocal-space pair-correlation function,<br />
spherically averaged pair-correlation function, structure factor, spherically averaged structure factor,<br />
one-electron density matrix, two-electron density matrix, and momentum density sets. When new<br />
expectation values are implemented in casino, appropriate data sets can be added to this file. Each<br />
set is optional. The overall format is the same as that <strong>of</strong> correlation.data, as described in Appendix<br />
D. The expval.data file also acts as an input file. If a data set is already present and casino is<br />
asked to accumulate data for that particular set then the newly accumulated data will be added to<br />
the existing data.<br />
The format <strong>of</strong> the expval.data file is as follows. (Note that the text in square brackets below should<br />
not actually appear in the file.)<br />
START HEADER<br />
User may put any comments in here. <strong>CASINO</strong> will ignore this section<br />
and is required to copy it verbatim if this file is written to.<br />
END HEADER<br />
START EXPVAL<br />
Title<br />
Some system<br />
File version<br />
1<br />
Number <strong>of</strong> particle types (e.g. 2=electrons,4=electrons+holes)<br />
4<br />
Number <strong>of</strong> each type <strong>of</strong> particle<br />
nele(1) nele(2) nele(3) nele(4)<br />
Dimensionality<br />
3<br />
Periodicity<br />
3<br />
Primitive translation vectors (au)<br />
-1.2345 1.2345 1.2345<br />
1.2345 -1.2345 1.2345<br />
1.2345 1.2345 -1.2345<br />
Supercell matrix<br />
S(1,1) S(2,2) S(3,3) S(1,2) S(1,3) S(2,1) S(2,3) S(3,1) S(3,2)<br />
Volume <strong>of</strong> simulation cell (area/length for 2D/1D)<br />
volume<br />
Radius <strong>of</strong> sphere inscribed in Wigner-Seitz cell <strong>of</strong> simulation cell<br />
1.2345678<br />
Number <strong>of</strong> available G-vector sets<br />
1<br />
START GVECTOR SET 1<br />
Energy cut<strong>of</strong>f used to generate set<br />
e_cut<strong>of</strong>f<br />
Number <strong>of</strong> G-vectors in set<br />
93