Spin-orbit interaction parameters

calculation.spinOrbitInteraction.isIncluded

keyword: calculation.spinOrbitInteraction.isIncluded

possible values: 1, true, 0, false

default value: false

description: If it is true or 1, the effect of spin-orbit interaction will be taken into account. Only used for systems having the spinType of GeneralSpin.

an example:

calculation.spinOrbitInteraction.isIncluded = true
feature status: experimental.

calculation.SCF.monitoredVariableCalculator

keyword: calculation.SCF.monitoredVariableCalculator

possible values: cell array of calculators with the same length as that of monitoredVariableName.

default value: For no spin system, {\([\ ]\), \([\ ]\), \([\ ]\), \([\ ]\), \([\ ]\)}; For spin system, {\([\ ]\), \([\ ]\), \([\ ]\), \([\ ]\), \([\ ]\), \([\ ]\)};

description: The calculator defined in each cell is for calculation of the corresponding physical quantity in the monitoredVariableName.

For a physical quantity in the list above (see possible values of the monitoredVariableName), the corresponding calculator can be left empty such that a default calculator will be used.

A non-empty calculator is defined by a structure with two fields of class and parameter where the field class clarifies the name of the calculator, and the field parameter gives its construction parameter. The constructor of the calculator will be called in the following manner: calculator = constructor([cp]) where [cp] = (the definition structure).parameter

It is used only if monitoredVariableName is given.

an example:

calculation.SCF.monitoredVariableCalculator = ...
{:math:`[\ ]`, ...
:math:`[\ ]`, ...
:math:`[\ ]`, ...
struct( ...
class, ...
cMonitoredTransmissionAdaptor, ...
parameter, ...
struct(energyPoints,linspace(-1, 0, 100)) ...
), ...
struct( ...
class, ...
cMonitoredConductanceAdaptor ...
) ...
}