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This code computes structure factors using the PME approach. Either the electron density structure factor can be computed for X-ray scattering (uses form factors), or the total charge density can be computed (uses input force field charges) to evaluate sum rules
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jmcdaniel43/Structure_factor_FFT
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we keep two different branches of this code, which share common subroutines. We try to minimize the code files in the different branches, and keep as much overlap as possbile in the common subroutines. The reason we have two different branches is that the data structures get messy when computing correlation functions such as S(q,t) 1) Sq_Average_FFT: computes average structure factor, either charge density or number density structure factor. For charge density, can be split into cation, anion, and total contribution. For number density, can be split into partial atomic structure factors. This code returns 3D structure factors, S(qvec), which may be used for analysis of anisotropic systems, or subsequently averaged as a function of |qvec| using perl scripts. 2) Sq_Ct_FFT: In addition to computing averaged structure factors, this branch computes correlation functions, e.g. S(q,t) for structure factors. In this code we assume isotropic system so that we don't have correlation functions for all qvecs, and thus we internally average over qvecs to output S(|qvec|,t) Both of these branches share code in "source_shared" directory
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This code computes structure factors using the PME approach. Either the electron density structure factor can be computed for X-ray scattering (uses form factors), or the total charge density can be computed (uses input force field charges) to evaluate sum rules
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