Merge branch 'main' of https://github.com/apoorv-kushwaha/PES2MP

Author: apoorv-kushwaha

README.md

@@ -1,25 +1,46 @@
-# Multipole expansion
+# PES2MP (Potential Energy Surface Mapping to Multipole Expansion Series)
+## Multipole expansion
 2D and 4D multipole expansion code (using Legendre polynomials and Spherical Harmonics respectively) 
-for fitting PES into radial coefficients is provided as jupyter-notebook files.
+for fitting PES into radial coefficients is provided as jupyter-notebook files. <br />
 
-Both codes use least square fit (achieved by taking pseudo-inverse of Legendre/Spherical-Harmonics coefficients stored in a 2D matrix).
+Both codes use least square fit (achieved by taking the pseudo-inverse of Legendre/Spherical-Harmonics coefficients stored in a 2D matrix).<br />
+Currently limited to rigid rotor - atom (2D) and rigid rotor - rigid rotor (4D) collision
 
-For any quaries contact [Dr. T. J. Dhilip Kumar](mailto:[email protected]) CC: AK(mailto:[email protected])
+For any queries contact [Dr. T. J. Dhilip Kumar](mailto:[email protected]) cc: (mailto:[email protected])<br />
 
-File 1: 2D_multipole_inv.ipynb
-2D PES (Atom - Rigid Rotor collision)
-![2D PES (Atom - Rigid Rotor)](https://github.com/apoorv-kushwaha/Multipole/blob/main/jacobi22.png)
+### File 1: 2D_multipole_inv.ipynb
+_Uses scipy.special for Legendre coefficient_
 
-# Citation
----
-output:
-  md_document:
-    variant: markdown_github
-bibliography: bibliography.bib
----
+2D PES (Atom - Rigid Rotor collision)<br />
+<img src="https://github.com/apoorv-kushwaha/Multipole/blob/main/jacobi22.png" width="250">
 
-[@benchPES]
 
-File 2: Use 4D_SF_expansion.ipynb
-4D PES (Two Rigid Rotors)
-![4D PES (two rigid rotors)](https://github.com/apoorv-kushwaha/Multipole/blob/main/jac_final.png)
+```diff 
+# Citation: multipole expansion of 2D Potential Energy Surface
+@article{Kushwaha2023Jan,
+	author = {Kushwaha, Apoorv and Kumar, Thogluva Janardhanan Dhilip},
+	title = {{Benchmarking PES-Learn's machine learning models predicting accurate potential energy surface for quantum scattering}},
+	journal = {Int. J. Quantum Chem.},
+	volume = {123},
+	number = {1},
+	pages = {e27007},
+	year = {2023},
+	month = jan,
+	issn = {0020-7608},
+	publisher = {John Wiley {\&} Sons, Ltd},
+	doi = {10.1002/qua.27007}
+}
+```
+
+### File 2: Use 4D_SF_expansion.ipynb
+
+_Uses pyshtools for calculating spherical harmonics_
+**(need separate installation: Instructions are provided in jupyter-notebook file)<br />**
+
+4D PES (Two Rigid Rotors)<br />
+<img src="https://github.com/apoorv-kushwaha/Multipole/blob/main/jac_final.png" width="500">
+
+
+```diff 
+! bibliography: Upcoming.bib
+```