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README_files.txt
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README_files.txt
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Directory structure:
- src: source code of the package
- pseudopotentials: GTH pseudopotential parameters for LDA and GGA
- examples: a collection of example scripts
- structures: a collection of several molecular and crystalline structures
in xyz format.
Important files in src directory:
- PWDFT.jl: main package file.
- Atoms.jl: contains struct definition and functions for working with molecular and
crystalline structures.
- PWGrid.jl: contains struct definition and functions for working plane wave basis.
- PsPot_GTH: contains struct definition and functions for working with GTH pseudopotentials.
- Electrons.jl: contains struct definition and functions for working electronic states.
- KPoints.jl: contains struct definition and functions for working with k-points
- Potentials.jl: contains struct definition and functions for working with local
potential terms.
- PsPotNL.jl: contains struct definition and functions for working with nonlocal pseudopotential
terms.
- Hamiltonian.jl: contains struct definition and functions for working with Kohn-Sham
Hamiltonian.
- op_K.jl, op_V_loc.jl, op_V_Ps_loc.jl, and op_H.jl: contain functions for applying kinetic,
local potential, local pseudopotential, and Hamiltonian operators to wave functions.
- KS_solve_SCF.jl: contains a function to solve Kohn-Sham problem using self-consistent field
algorithm.
- KS_solve_Emin_PCG.jl: contain a function to solve Kohn-Sham problem using direct minimization
(preconditioned conjugate gradient) of Kohn-Sham energy.