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lines changed Original file line number Diff line number Diff line change 1- # Multipole expansion
1+ # PES2MP (Potential Energy Surface Mapping to Multipole Expansion Series)
2+ ## Multipole expansion
232D and 4D multipole expansion code (using Legendre polynomials and Spherical Harmonics respectively)
34for fitting PES into radial coefficients is provided as jupyter-notebook files. <br />
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5- Both codes use least square fit (achieved by taking pseudo-inverse of Legendre/Spherical-Harmonics coefficients stored in a 2D matrix).<br />
6+ Both codes use least square fit (achieved by taking the pseudo-inverse of Legendre/Spherical-Harmonics coefficients stored in a 2D matrix).<br />
7+ Currently limited to rigid rotor - atom (2D) and rigid rotor - rigid rotor collision
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7- For any quaries contact [ Dr. T. J. Dhilip Kumar] ( mailto:dhilip@iitrpr.ac.in ) cc: (mailto:kushwaha.apoorv@gmail.com )<br />
9+ For any queries contact [ Dr. T. J. Dhilip Kumar] ( mailto:dhilip@iitrpr.ac.in ) cc: (mailto:kushwaha.apoorv@gmail.com )<br />
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911### File 1: 2D_multipole_inv.ipynb
10- _ Uses scipy.special for legendre coefficient_
12+ _ Uses scipy.special for Legendre coefficient_
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12142D PES (Atom - Rigid Rotor collision)<br />
1315<img src =" https://github.com/apoorv-kushwaha/Multipole/blob/main/jacobi22.png " width =" 250 " >
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