viperleed.calc.classes.sitetype.Sitetype

class viperleed.calc.classes.sitetype.Sitetype(el, name)[source]

Class storing properties of a site.

Site types are identified by (main) element and name, and store vibration amplitude and occupation

__init__(el, name)[source]

Methods

__init__(el, name)

getVibAmp(rp, chemel)

Calculates a default vibration amplitude for this site for the given chemical element from the element atomic mass, the experimental temperature and the material's Debye temperature.

isEquivalent(site2)

Checks whether two sites are equivalent, i.e. have the same label and the same values for vibration amplitudes and occupations.