Commit 8f3f8722 authored by Daniel Wortmann's avatar Daniel Wortmann

Modified README

parent 1a14f0eb
Please see the webpages at www.flapw.de for documentation.
......@@ -20,36 +20,33 @@ 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
*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
'git checkout -t origin/develop'
......
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