Orbital Create


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)


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)


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)


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)


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)