CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
7.4.3 Backflow parameters<br />
The parameters in the backflow functions are supplied to casino in a data set in the<br />
correlation.data file. The format is analogous to that <strong>of</strong> the Jastrow-factor data set. Please<br />
see the notes in Sec. 7.4.2 for information on the ‘truncation order’, ‘spin dependence’, etc.<br />
START BACKFLOW<br />
Title<br />
AE Carbon atom - empty parameter set<br />
Truncation order<br />
3<br />
START ETA TERM<br />
Expansion order<br />
8<br />
Spin dep (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud)<br />
1<br />
Cut<strong>of</strong>f radii ; Optimizable (0=NO; 1=YES; 2=YES BUT NO SPIN-DEP)<br />
0.d0 1<br />
Parameter ;<br />
Optimizable (0=NO; 1=YES)<br />
END ETA TERM<br />
START MU TERM<br />
Number <strong>of</strong> sets; labelling (1->atom in s cell; 2->atom in p cell; 3->species)<br />
1 2<br />
START SET 1<br />
Number <strong>of</strong> atoms in set<br />
1<br />
Labels <strong>of</strong> the atoms in this set<br />
1<br />
Type <strong>of</strong> e-N cusp conditions (0->PP/cuspless AE; 1->AE with cusp)<br />
1<br />
Expansion order<br />
6<br />
Spin dep (0->u=d; 1->u/=d)<br />
1<br />
Cut<strong>of</strong>f (a.u.) ; Optimizable (0=NO; 1=YES)<br />
4.5 1<br />
Parameter values ; Optimizable (0=NO; 1=YES)<br />
END SET 1<br />
END MU TERM<br />
START PHI TERM<br />
Number <strong>of</strong> sets; labelling (1->atom in s cell; 2->atom in p cell; 3->species)<br />
1 2<br />
START SET 1<br />
Number <strong>of</strong> atoms in set<br />
1<br />
Labels <strong>of</strong> the atoms in this set<br />
1<br />
Type <strong>of</strong> e-N cusp conditions (0=PP; 1=AE)<br />
1<br />
Apply no-curl constraint (0=NO; 1=YES)<br />
1<br />
Electron-nucleus expansion order N_eN<br />
3<br />
Electron-electron expansion order N_ee<br />
3<br />
Spin dep (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud)<br />
0<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 PHI TERM<br />
START AE CUTOFFS<br />
Nucleus ; Set ; Cut<strong>of</strong>f length ; Optimizable (0=NO; 1=YES)<br />
END AE CUTOFFS<br />
END BACKFLOW<br />
64