A new repository (with deleted history) in preparation for release 3.0 of SIMPLE
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Updated
May 25, 2024 - Fortran
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single-particle
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Real-space grid Density Functional Theory for large systems
grid
density-functional-theory
finite-difference
iterative-methods
conjugate-gradient
lattice
subspace
kohn-sham
equidistant
cartesian
high-order-methods
projector-augmented-wave
eigenvalueproblems
wave-functions
full-potential
single-particle
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Apr 27, 2021 - Fortran
Filling the 3D 'scattering volume' by appropriately-oriented 2D scattering patterns. An analytical model suggests a numerical procedure (using Diffusion Map and the fisrt 9 non-trivial eigenvectors). The Matlab code here 1) synthesizes 2D scattering patterns; 2) Forms the Distance Matrix of mimages; and 3) retrieves the (relative) orientations u…
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Jan 21, 2024 - Python
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