Changed the naming of the directory, added documentation of functions in the polaritonic module, generated with the help of ChatGPT (curated)

Author: alexvakimov

src/libra_py/models/Shin_Metiu/README.md

@@ -0,0 +1,28 @@
+# The description of the `.h5` files
+
+The `.h5` files contain simulation output data generated from a DVR calculation using Shin-Metiu model.
+The files store a physical quantities computed over a one-dimensional grid of nuclear coordinates (R_grid).
+The data is stored in NumPy array format within HDF5 datasets.
+
+File Structure and Variables
+
+* R_grid — Shape: (N_grids_R,)
+        coordiates on the grid
+
+* eigvals — Shape: (N_grids_R, nelec_dim_dump)
+        adiabatic electronic energies
+
+* d_V — Shape: (N_grids_R, nelec_dim_dump, nelec_dim_dump)
+        matrix of potential energy gradient [\nabla V]
+
+* nac — Shape: (N_grids_R, nelec_dim_dump, nelec_dim_dump)
+        non-adiabatic coupling matrix
+
+* mu — Shape: (N_grids_R, nelec_dim_dump, nelec_dim_dump)
+       dipole moment matrix
+
+* d_mu — Shape: (N_grids_R, nelec_dim_dump, nelec_dim_dump)
+       dipole moment gradient matrix [\nabla \mu]
+
+* mu_deri — Shape: (N_grids_R, nelec_dim_dump, nelec_dim_dump)
+       derivative of dipole moment matrix elements \nabla [\mu]

src/libra_py/models/Shin_Metiu/__init__.py

@@ -0,0 +1,11 @@
+# ***********************************************************
+# * Copyright (C) 2025 Alexey V. Akimov
+# * This file is distributed under the terms of the
+# * GNU General Public License as published by the
+# * Free Software Foundation; either version 3 of the
+# * License, or (at your option) any later version.
+# * http://www.gnu.org/copyleft/gpl.txt
+# ***********************************************************/
+
+__all__ = ["polariton"
+          ]

…y/models/Shin–Metiu-Polariton/dvr_sm1.h5 src/libra_py/models/Shin_Metiu/dvr_sm1.h5src/libra_py/models/Shin–Metiu-Polariton/dvr_sm1.h5 renamed to src/libra_py/models/Shin_Metiu/dvr_sm1.h5 src/libra_py/models/Shin–Metiu-Polariton/dvr_sm1.h5 renamed to src/libra_py/models/Shin_Metiu/dvr_sm1.h5

@@ -20,6 +20,7 @@
            "Martens",
            "Morse",
            "Phenol",
+           "Shin_Metiu",
            "SSY",
            "Subotnik",
            "Tully"