preparation of all the necessary data structures for a calculation. Author: Philipp Rüssmann, Bernd Zimmermann, Phivos Mavropoulos, R. Zeller, and many others ... Category: input-output, initialization, geometry, k-points, electrostatics, KKRhost Deprecated: False Main wrapper to handle input reading, allocation of arrays, and preparation of all the necessary data structures for a calculation.
Note
JC: have added reading calls for the parameters that used to be in
the inc.p
and can now be modified via the inputcard
directly
Note
Jonathan Chico: The main idea here is to allocate all the needed arrays so that the inc.p
file becomes irrelevant. In principle the philosophy would be to modularize
the code such that each module has its own global variables and allocation routine
e.g. a module called CPA_control could have defined all the needed CPA variables
as well as the allocation calls, this module would be used in the needed routines
and the arrays would only be allocated if a CPA calculation is actually performed
in the current way ALL arrays are allocated which could cause an unnecessary memory
consumption
Note
Use option 'ewald2d' if the madelung summation is to be carried out in single-slab mode, otherwise it is carried out in repeated (periodic) slab mode. Reason: the 2d-mode gives wrong results sometimes [e.g. in diamond structure (110)].