main0 Subroutine

public subroutine main0()

Uses

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)].

Arguments

None