Here the initialization part of FLEUR is described. Only the basic ideas and concepts of the implementation are discussed here. For details you have to look at the code, for usage information check the documentation of FLEUR.
Fleur input data types
The information provided to FLEUR in its input file
inp.xml is used to construct a set of data-types.
These fleurinput data types should all:
- extend the fleurinput_base type
- have a
mpi_bcsubroutine to be broadcasted to all PE in a MPI run
- have a
read_xmlsubroutine to read the xml file
- can get further subroutines in future to support IO
- some of them have an init subroutine to solve interdependencies and finish the setup
- should be initialized in fleur_init and not modified afterwards, so they should be
Please note, that reading the inp.xml file should be finished after
fleur_init so all data in the inp.xml should correspond to information stored in fleurinput datatypes.