ConvAbsEv

ConvAbsEv

Section SCF::Convergence
Type float
Default 0.0

Absolute convergence of the sum of the eigenvalues:

$ \varepsilon = \left| \sum_{j=1}^{N_{occ}} \varepsilon_j^{out} - \sum_{j=1}^{N_{occ}} \varepsilon_j^{inp} \right| $

A zero value (the default) means do not use this criterion.

If this criterion is used, the SCF loop will only stop once it is fulfilled for two consecutive iterations.

 call parse_variable(namespace, 'ConvAbsEv', M_ZERO, conv_abs_ev, unit = units_inp%energy)