CASINO manual - Theory of Condensed Matter

% SD - Single determinant inc. excitations/additions/subtractions
Example:
SD
Single det calculation
DET 1 1 PR 2 1 5 1 Promote electron in band 2 kpoint 1
to band 5 kpoint 1 in determinant 1,
spin 1 ("up")
or
DET 1 2 PL 6 1 Add electron spin 2 ("down") to det 1,
band 6 kpoint 1
or
DET 1 2 MI 6 1
Remove the added electron
or
% MD - Multiple determinants
MD
Multideterminant
3 3 determinants
1.d0 Determinant 1 prefactor
2.d0 Determinant 2 prefactor
-1.d0
Determinant 3 prefactor
DET 3 1 PR 2 1 5 1 Promotion as examples above
ORBITAL COEFFICIENTS
--------------------
& CK(NUM_REAL_K*NUM_AO*NUM_AO + NUM_COMPLEX_K*NUM_AO*NUM_AO)
block as follows
----spin (spin-polarized calcs only)---------------------------------
/ \
----k (for solids)-------------------------------
/ \
----bands-(solids)_or MOs (molecules)------
/ \
-AO-basis functions grouped by shell-
/ \
Complex coefficients are given as 2 adjacent real numbers (real,imaginary).
Ordering of d orbital coefficients;
z2, xz, yz, x2-y2, xy
Ordering of f,g,..: m=0,1,-1,2,-2,3,-3,4,-4.....
OTHER STUFF
-----------
* Anything you like can be written here - intended for copy of input/output
files from DFT/HF/etc. program.
Note the potential issues with ‘normalizing’ contraction coefficients, e.g., with the crystal program
the contraction coefficients are multiplied by that part of the normalization factor which is independent
of m; the crystal output does not in fact contain the m-dependent part at all. This must be
artificially multiplied into the orbital coefficients by the crystal to casino converter. Authors of
other interfaces must ensure this is done properly.
A second issue is that for d functions only (not f or g), the scale factors of the real solid harmonics (e.g.,
the 3 in 3xy) are not explicitly evaluated by the casino orbital evaluator, but must be pre-multiplied
into the orbital coefficients. Again, the crystal to casino converter does this.
The expressions for the real solid harmonics assumed by casino are given in the table on p. 170 of
Pisani, Dovesi and Roetti, Hartree-Fock ab initio treatment of crystalline systems (Springer-Verlag,
78