CASINO manual - Theory of Condensed Matter

c_767: [ 996 ]
...
Compressed expansion:
Orbital pool:
Orbital 1:
Component 1: [ 1 ]
Orbital 2:
Component 1: [ 2 ]
...
Orbital 47:
Component 1: [ 2 ]
Component 2: [ -9, Num: [ 764 ], Den: [ 1 ] ]
Component 3: [ -51, Num: [ 766 ], Den: [ 1 ] ]
Orbital 48:
Component 1: [ -9, Num: [ 765 ], Den: [ 767 ] ]
Component 2: [ -51 ]
...
Expansion:
Term 1:
Coefficient: [ Num: [ -1 ] ]
Spin 1: [ 1, 2, 3, 4, 5 ]
Spin 2: [ 1, 3, 4, 5, 47 ]
Term 2:
Coefficient: [ Num: [ -767 ] ]
Spin 1: [ 1, 3, 4, 5, 48 ]
Spin 2: [ 1, 2, 3, 4, 5 ]
...
For more details on the compression algorithm see Ref. [21]. The file utils/det compress/README
in the distribution also contains important information on the method and the format of these files.
7.8 Orbital files: awfn.data, bwfn.data, dwfn.data, gwfn.data, pwfn.data and
stowfn.data
These files contain the geometry and the orbital and determinant data produced by the wave-function
generating code. The data can be given in a Gaussian basis set (gwfn.data), in a plane-wave basis
set (pwfn.data) or in a blip function basis set (bwfn.data). The awfn.data file contains a trial wave
function for an atom with the orbitals given explicitly on a radial grid.
Without going into details of specific formats, the files basically contain the following information:
• Basic information about the trial wave-function generating calculation (e.g., DFT/HF/etc.),
including total energy and components;
• Geometry of the system;
• Details of the k-space net used by the program that generated the trial wave function (only if
the systems is periodic);
• Details of the basis set:
– Exponents, contraction coefficients and shell types (Gaussians);
– G-vectors of the plane waves;
– Blip grid;
• Multideterminant properties of the trial wave function (if any);
• Specification of the orbitals:
– Gaussian coefficients;
– Plane-wave coefficients;
– Blip coefficients;
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