2.18 KB
Newer Older
Welcome to the source code of FLEUR
Ingo Heimbach's avatar
Ingo Heimbach committed

4 5 6
Please note that the documentation of the
code can be found at the [FLEUR Homepage]

8 9 10 11 12 13 14
For further instructions on Installation/Usage,
please check the [FLEUR Homepage]

The rest of this document summarizes only the 
structure of the FLEUR source code. Did
we mention to check the Homepage?
15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51

The source of FLEUR is organized in several 
subdirectories. Some of them collect code 
specific for particular features, others code
relevant for crutial steps in the code or simply
code that is usually executed together.
Here a short description of the directories:

main: contains the main-program and several core subroutines
init: stuff for the initialization (called from fleur_init in main)
vgen: potential generation (called from vgen in main)
eigen: setup of the eigenproblem
diagonalization: various methods to diagonalize the Hamiltonian
cdn: general code for the generation of charge
cdn_mt: charge generation in MT-spheres
force: code related to the evaluation of forces
mix: charge/potential mixing routines
ldau: routines needed in case of LDA+U calculations
inpgen: code for the input generator (seperate executable inpgen)
fermi: determination of the fermi-level
eigen_secvar: second variational solution of the Hamiltonian
eigen_soc: Spin-orbit related code
core: Core states
dos: Code for Density of states, bandstructures
orbdep: Code for quantities depending on orbitals
optional: code that is used in special cases like inital charge generation
wannier: wannier related code
xc-pot: various exchange-correlation potential routines
mpi: code for parallel execution

io: subroutines doing IO
juDFT: timing, error handling, etc
math: code providing math functionality
include: c-type include files

global: code used everywhere (here you find types.F90 with the data-types)

cmake: definitions used by cmake

If you modify FLEUR please do so in the develop branch by running
55 56 57
'git checkout -t origin/develop'
after cloning the git repository. For larger changes you might want to
create your own branch.