solves nonlinear Kohn-Sham equation for the neutral atom.
RAtom solves nonlinear Kohn-Sham equation for the neutral atom. The adaptive algorithm based on finite element method (FEM) is implemented.
Discretization of the differential eigenvalue problem is done by finite element method with Lobatto polynomials as a basis functions. High order Gauss quadratures are applied in order to obtain the total energy of atom with absolut accuracy of 1E-6 hartree.
Disctretization leads to generalized eigenvalue problem, which is solved by procedures from...
SAXS 2D > 1D data reduction software, wrapper for Fit2D
The project's repository has moved to github. Please use the repository at
https://github.com/Niels-Bohr-Institute-XNS-StructBiophys/fit2dcorr
for the new updated versions. The old version is kept at sourceforge.
Keywords:
fit2d
SAXS
azimuthal averaging
batch processing
absolute units (exposure time, transmission, sample thickness)
error bars
C++
Unix
OpenMP
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