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 ...@@ -20,36 +20,33 @@ relevant for crutial steps in the code or simply
code that is usually executed together. code that is usually executed together.
Here a short description of the directories: Here a short description of the directories:
main: contains the main-program and several core subroutines *main: contains the main-program and several core subroutines
init: stuff for the initialization (called from fleur_init in main) *init: stuff for the initialization (called from fleur_init in main)
vgen: potential generation (called from vgen in main) *vgen: potential generation (called from vgen in main)
eigen: setup of the eigenproblem *eigen: setup of the eigenproblem
diagonalization: various methods to diagonalize the Hamiltonian *diagonalization: various methods to diagonalize the Hamiltonian
cdn: general code for the generation of charge *cdn: general code for the generation of charge
cdn_mt: charge generation in MT-spheres *cdn_mt: charge generation in MT-spheres
force: code related to the evaluation of forces *force: code related to the evaluation of forces
mix: charge/potential mixing routines *mix: charge/potential mixing routines
ldau: routines needed in case of LDA+U calculations *ldau: routines needed in case of LDA+U calculations
inpgen: code for the input generator (seperate executable inpgen) *inpgen: code for the input generator (seperate executable inpgen)
fermi: determination of the fermi-level *fermi: determination of the fermi-level
eigen_secvar: second variational solution of the Hamiltonian *eigen_secvar: second variational solution of the Hamiltonian
eigen_soc: Spin-orbit related code *eigen_soc: Spin-orbit related code
core: Core states *core: Core states
dos: Code for Density of states, bandstructures *dos: Code for Density of states, bandstructures
orbdep: Code for quantities depending on orbitals *orbdep: Code for quantities depending on orbitals
optional: code that is used in special cases like inital charge generation *optional: code that is used in special cases like inital charge generation
wannier: wannier related code *wannier: wannier related code
xc-pot: various exchange-correlation potential routines *xc-pot: various exchange-correlation potential routines
mpi: code for parallel execution *mpi: code for parallel execution
*io: subroutines doing IO
io: subroutines doing IO *juDFT: timing, error handling, etc
juDFT: timing, error handling, etc *math: code providing math functionality
math: code providing math functionality *include: c-type include files
include: c-type include files *global: code used everywhere (here you find types.F90 with the data-types)
*cmake: definitions used by cmake
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 If you modify FLEUR please do so in the develop branch by running
'git checkout -t origin/develop' 'git checkout -t origin/develop'
......
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