integer :: max_diis_steps

The maximum number of RMM/DIIS steps in an SCF cycle.

If not explicitly set in the parameter file, the value of this parameter depends on the value of the keyword ELECTRONIC_MINIMISER. The values of this parameter for each value of ELECTRONIC_MINIMISER are:

• SD : 0
• CG : 0
• RMM/DIIS : 7

If keyword ELECTRONIC_MINIMISER is not present in the parameter file, the default value will be 0.