.plt-files containing amplitudes of MOs i
|Ai() = ciνφν()||(13.3)|
|AiΓ() = ciνΓφν()||(13.4)|
$pointval mo 10-12,15
This yields amplitudes for MOs/spinors 10-12 and 15 on the default grid. The numbering of MOs refers
to that you get from the first column of the output of the tool Eiger, the one for
spinors refers to the file
EIGS. The filenames
contain the type of the irreducible representation (irrep) of the MO, the current number within this
irrep and in case of UHF calculations also the spin, e.g.
2a1g_a.plt contains amplitudes for
the second alpha-spin MO of a1g type. For more-dimensional irreps columns are written to
separate files, e.g.
1t2g3_a.plt contain the
amplitutes of the three columns of the first irrep (alpha spin) of type t2g.
Two-component wavefunctions (only module ridft and only if
$soghf is set):
By default only the density of the chosen spinors is written in files named e.g.
Visualization of the amplitudes of the different spinor parts is achieved e.g. by
$pointval mo 10-12,15 minco real,
where real is a plotting threshold that may take values between zero and one. The corresponding part Γ
of the spinor (Re(α, Im(α, Re(β, Im(β)) will
be written to file, if NΓ (see below) is larger than that threshold.
EIGSand an additional number for the respective part Γ of the spinor (1 for Re(α), 2 for Im(α), 3 and 4 for the corresponding β-parts) e.g.
10a_4.pltfor the Im(β) of spinor 10.