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Isurwars / Correlation

This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(r)) and Plane Angle Distribution (PAD).
MIT License
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[Planned future feature] Structure factor #24

Closed Isurwars closed 3 years ago

Isurwars commented 3 years ago

In order to facilitate the comparison between simulations and experimental data, we need to add support to structure factor and XRD results from the theoretical simulations.

Isurwars commented 3 years ago

Structure Factor code is now ready for beta testing.

Isurwars commented 3 years ago

The correction introduced in https://github.com/Isurwars/Correlation/commit/02a706e6d44ad03e9efaaa047e6b4b1555e6ca15

Has fixed most of the discrepancies for small q (0<q<1) as can be seen in: S_k_test1

For the time being, this fix should suffice to properly work. Because, with a 3 Point FFT smooth of the curves there is no variation between Forcite and Correlation.