StrainNiquetModelParameters¶

class StrainNiquetModelParameters¶

Container class to store parameters for Niquet’s onsite strain model, see StrainedNiquetHamiltonianParametrization.

addAlpha(element, subshell, value)¶

Add the volumetric parameter alpha for a given subshell and element.

Parameters:

element (PeriodicTableElement) – the element for which the parameter is defined.
subshell (str) – for alpha parameters, the subshell for which the parameter is defined (s, p or d). For beta parameter, the subshell pair. (s, p or d). When multiple subshells with the same angular momentum are present, an integer suffix can be used (e.g. s0, s1).
value (PhysicalQuantity of type energy.) – the value of the parameter.

addBeta0(element, subshell_pair, value)¶

Add the bond parameter beta 0 for element and subshell pair.

Parameters:

element (PeriodicTableElement) – the element for which the parameter is defined.
subshell_pair – the subshell pair for which the parameter is defined, for example ss, s0p0`, s0s1 etc.
value (PhysicalQuantity of type energy.) – the value of the parameter.

addBeta1(element, subshell_pair, value)¶

Add the bond parameter beta 1 for element and subshell pair.

Parameters:

element (PeriodicTableElement) – the element for which the parameter is defined.
subshell_pair – the subshell pair for which the parameter is defined, for example ss, s0p0`, s0s1 etc.
value (PhysicalQuantity of type energy.) – the value of the parameter.

addNearestNeighborDistance(element1, element2, distance)¶

Add the reference nearest-neighbor bond distance between two elements.

Parameters:

element1 (PeriodicTableElement) – the element of the first atom in the bond.
element2 (PeriodicTableElement) – the element of the second atom in the bond.
distance (PhysicalQuantity of type length.) – the reference bond distance.