CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
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valence charges for each atom<br />
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% PERIODIC INSERT%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br />
$ LATTICE_VECTORS(3,3):<br />
primitive lattice vectors (au)<br />
K SPACE NET<br />
-----------<br />
* NUM_K:<br />
no. <strong>of</strong> k points in BZ<br />
* NUM_REAL_K:<br />
no. <strong>of</strong> ‘real’ k points<br />
(all components <strong>of</strong> ‘real’ k points are either zero or half a<br />
reciprocal lattice vector)<br />
$ KVEC(3,NUM_K):<br />
k point coordinates (a.u.)<br />
NB: coordinates <strong>of</strong> ‘real’ k points must occupy the first num_real_k<br />
positions in kvec.<br />
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% END PERIODIC INSERT%%%%%%%%%%%%%%%%%%%%%%%%<br />
BASIS SET<br />
---------<br />
* NUM_CENTRES<br />
number <strong>of</strong> centres with associated Gaussian functions<br />
(i.e. number <strong>of</strong> atoms + number <strong>of</strong> nonatom Gaussian sites) per primitive cell<br />
* NUM_SHELLS:<br />
number <strong>of</strong> shells per primitive cell<br />
* NUM_AO:<br />
number <strong>of</strong> basis functions (’AO’) per primitive cell<br />
* NUM_PRIMS:<br />
number <strong>of</strong> Gaussian primitives per primitive cell<br />
* HIGHEST_ANG_MOM:<br />
highest angular momentum <strong>of</strong> shells (max 4 for periodic, 5 for finite system)<br />
@ SHELL_AM(NUM_SHELLS):<br />
code for shell type<br />
s=1, sp=2, p=3, d= 4, f= 5 etc. (harmonic representation)<br />
d=-4, f=-5 (cartesian representation - not implemented)<br />
@ NUMPRIMS_IN_SHELL(NUM_SHELLS):<br />
Number <strong>of</strong> primitive Gaussians in each shell<br />
@ FIRST_SHELL(NUM_CENTRES+1)<br />
Sequence number <strong>of</strong> first shell on each Gaussian centre.<br />
Allows e.g.<br />
do n=1,num_centres<br />
do shell=first_shell(n),first_shell(n+1)-1<br />
blah.<br />
enddo<br />
enddo<br />
to loop over shells on each centre<br />
Note dimension.<br />
& EXPONENT(NUM_PRIMS):<br />
exponents <strong>of</strong> Gaussian primitives<br />
& C_PRIM(NUM_PRIMS)<br />
contraction coefficients ’normalized’ without m-dependent normalization<br />
(see note above)<br />
& C_PRIM2(NUM_PRIMS) **must be omitted if no sp shells in basis**<br />
2nd contraction coefficients ’normalized’ without m-dependent normalization<br />
(i.e. p coefficient for sp shells, zero otherwise)<br />
(see note above)<br />
$ SHELL_POS(3,NUM_SHELLS)<br />
positions <strong>of</strong> shells (not necessarily atom-centred)<br />
MULTIDETERMINANT INFORMATION<br />
----------------------------<br />
% GS - Ground state calculation<br />
or<br />
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