CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
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3.3000000000000E+00 2.0000000000000E+00 1.4000000000000E+00 1.0000000000000E+00<br />
7.1000000000000E-01 2.0000000000000E+00 1.0000000000000E+00 2.5000000000000E+00<br />
1.5000000000000E+00 3.3000000000000E+00 2.0000000000000E+00 1.4000000000000E+00<br />
1.0000000000000E+00 7.1000000000000E-01 2.0000000000000E+00 1.0000000000000E+00<br />
2.5000000000000E+00 1.5000000000000E+00 3.3000000000000E+00 2.0000000000000E+00<br />
1.4000000000000E+00 1.0000000000000E+00 7.1000000000000E-01 2.0000000000000E+00<br />
1.0000000000000E+00 2.5000000000000E+00 1.5000000000000E+00<br />
Number <strong>of</strong> basis functions (’AO’)<br />
127<br />
Number <strong>of</strong> molecular orbitals (’MO’)<br />
5<br />
MULTIDETERMINANT INFORMATION<br />
----------------------------<br />
GS<br />
ORBITAL COEFFICIENTS (normalized AO)<br />
------------------------------------<br />
1.6988226730536E-02 2.5547553149910E-01 8.0520564294501E-01-7.6530531473020E-02<br />
-1.0796538835168E-02 1.8427415395707E-02-2.8375885251793E-02 0.0000000000000E+00<br />
0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br />
:<br />
:<br />
-4.4321439503424E-02-2.6719231703795E-03-1.4778027220273E-03 1.4778027220273E-03<br />
-5.8839059140813E-04-3.2662239102706E-20 9.3447725407852E-04 4.2896698516357E-03<br />
-4.2896698516357E-03-1.7516507584000E-03-9.7236150153889E-20<br />
7.9 External-potential file: expot.data<br />
This file contains a representation <strong>of</strong> an external potential and <strong>of</strong> the orbitals associated with it.<br />
The potential is built up as a sum over one-dimensional sets, each <strong>of</strong> which is a potential <strong>of</strong> a stated<br />
representation (see the list below) varying as a function <strong>of</strong> r either isotropically or in a stated direction.<br />
Each individual potential set may be finite or periodic (with certain restrictions depending on whether<br />
the system itself is finite or one-, two-, or three-dimensionally periodic). Periodic external potentials<br />
must be commensurate with the underlying lattice if the system is periodic along axes not orthogonal<br />
to the potential direction.<br />
The specification <strong>of</strong> the file is as follows (comments in square brackets):<br />
START HEADER<br />
User may put any comments here. <strong>CASINO</strong> will ignore this section.<br />
END HEADER<br />
START VERSION<br />
1<br />
END VERSION<br />
START EXPOT<br />
Title<br />
title<br />
Number <strong>of</strong> sets<br />
1<br />
START SET 1<br />
Particle types affected<br />
All<br />
Periodicity [APERIODIC/PERIODIC]<br />
APERIODIC<br />
Type <strong>of</strong> representation<br />
SQUARE<br />
Direction [ISOTROPIC/A1/A2/A3/X/Y/Z/CUSTOM]<br />
ISOTROPIC<br />
[If CUSTOM then add direction vector after keyword e.g. CUSTOM 1.0 1.0 0.0]<br />
Number <strong>of</strong> such potentials to add<br />
1<br />
87