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fleur
fleur
Commits
8f3f8722
Commit
8f3f8722
authored
Mar 17, 2017
by
Daniel Wortmann
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Modified README
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README
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View file @
8f3f8722
Please see the webpages at www.flapw.de for documentation.
README.md
View file @
8f3f8722
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@@ -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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