CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
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A very detailed specification <strong>of</strong> the format <strong>of</strong> this file can be found in Appendix D.<br />
Note that casino also contains an alternative and still experimental ‘fully-general’ Jastrow factor<br />
made up <strong>of</strong> terms <strong>of</strong> arbitrary rank, spin-dependencies and functional bases, with fully implemented<br />
analytic derivatives. This is stored in a file called parameters.casl, where ‘casl’ refers to the casino<br />
Serialization Language, i.e., a nice format that Pablo made up. Users may activate this Jastrow by<br />
setting the use gjastrow input flag to T. Using the general Jastrow is not yet the default (though it<br />
is intended to be so eventually)—this is because its implementation still lacks some required features.<br />
For the moment therefore the general Jastrow is not <strong>of</strong>ficially supported but, for those wishing to play<br />
with it, full documentation is provided in the file doc/gjastrow guide.pdf.<br />
7.4.2 Jastrow factor<br />
The format <strong>of</strong> the Jastrow-factor data set is shown below. This represents the state <strong>of</strong> the data set<br />
in correlation.data before optimization: the variable parameters are not given explicitly and are<br />
therefore assumed by casino to be zero. Here are 3 <strong>of</strong> the 6 possible Jastrow terms, any <strong>of</strong> which can<br />
be added or removed.<br />
START JASTROW<br />
Title<br />
Title <strong>of</strong> system goes here.<br />
Truncation order<br />
3<br />
START U TERM<br />
Number <strong>of</strong> sets<br />
1<br />
START SET 1<br />
Spherical harmonic l,m<br />
0 0<br />
Expansion order<br />
8<br />
Spin-dep params (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud)<br />
1<br />
Cut<strong>of</strong>f (a.u.) ; Optimizable (0=NO; 1=YES)<br />
0.d0 1<br />
Parameter values ; Optimizable (0=NO; 1=YES)<br />
END SET 1<br />
END U TERM<br />
START CHI TERM<br />
Number <strong>of</strong> sets; labelling (1->atom in s cell; 2->atom in p cell; 3->species)<br />
2 1<br />
START SET 1<br />
Spherical harmonic l,m<br />
0 0<br />
Number <strong>of</strong> atoms in set<br />
1<br />
Labels <strong>of</strong> the atoms in this set<br />
1<br />
Impose electron-nucleus cusp (0=NO; 1=YES)<br />
0<br />
Expansion order<br />
6<br />
Spin-dep params (0->u=d; 1->u/=d)<br />
0<br />
Cut<strong>of</strong>f (a.u.) ; Optimizable (0=NO; 1=YES)<br />
0.d0 0<br />
Parameter values ; Optimizable (0=NO; 1=YES)<br />
END SET 1<br />
START SET 2<br />
Spherical harmonic l,m<br />
0 0<br />
Number <strong>of</strong> atoms in set<br />
4<br />
Labels <strong>of</strong> the atoms in this set<br />
2 3 4 5<br />
59