style
There are two ways to describe orbitals in GAMGI: as a cloud of random points
describing all the regions of space where the probability density is above a
specified value, the Wired approach; 2) as the outer isosurface linking points
with the specified probability density, the Solid approach. Please note that
in s orbitals, there are several different isosurfaces with the same
probability density, GAMGI shows only the most external one.
Example: <orbital style="wired"/> (default)
Allowed values: wired, solid (optional)
density
Defines the probability density (probability / volume) value used to accept
points in Wired mode (when they are above this threeshold) or to build
points in Solid mode (where they have exactly this threeshold).
The default value (1E-6)) was chosen to guarantee that all the inter-node
regions are visible with default parameters. For example, the six inter-node
regions of orbital 6s are all visible with the default parameters.
Example: <orbital ... density="1E-6"/> (default)
Allowed values: real between 0.0 and 1.0 (optional)
radius
Set the volume that is scanned when building an orbital. In
wired mode,
the sampling volume is the sphere with this radius. In
solid mode, the
sampling volume is the cube containing this sphere.
For each orbital, the default radius is obtained calculating first the distance
for the last maximum of the radial probability density (the first Bohr radius,
for orbital 1s), then adding an offset (to guarantee a proper sampling region,
currently 2.0 Angstrom) and finally increasing the radius untill the probability
density becomes lower in all directions than the default probability density.
Example: <orbital ... radius="3.8600"/> (default for 1s orbital)
Allowed values: positive real (optional)
sampling
In
wired mode, random points are generated and tried untill the number
of accepted points equals
sampling. By default
sampling is
50000 x n, where n is the main quantum number.
In
solid mode, a sampling cubic grid is built for each octant, with
sampling slices on each dimension.
Example: <orbital ... sampling="50000"/> (default for wired 1s orbital)
Allowed values: positive integer (optional)
seed
In
wired mode, sampling points are randomly positioned using a sequence
of (pseudo) random numbers, generated from a seed initiator. Using different
seeds, different random sequences and final results will be produced. Using
the same seed, the same results will be obtained.
Example: <orbital seed="1"/> (default)
Allowed values: integer (optional)