CASINO manual - Theory of Condensed Matter

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