pyphyschemtools 0.1.0__py3-none-any.whl

pyphyschemtools/sympyUtilities.py

@@ -0,0 +1,51 @@
+############################################################
+#                       Sympy
+############################################################
+from .visualID_Eng import fg, bg, hl
+from .core import centerTitle, centertxt
+
+def PrintLatexStyleSymPyEquation(spe):
+    """
+    Function that displays a SymPy expression (spe) in a jupyter notebbok after its conversion into a LaTeX / Math output
+
+    Input:
+    spe: SymPy expression
+
+    Output:
+    Pretty printing of spe
+
+    """
+    from IPython.display import display,Math
+    import sympy as sym
+    display(Math(sym.latex(spe)))
+    return
+
+def e2Lists(eigenvectors, sort=False):
+    '''
+    returns two separate lists from the list of tuples returned by the eigenvects() function of SymPy
+    input
+        - the list of tuples returned by eigenvects
+        - sort (default: False): returns sorted eigenvalues and corresponding eigenvectors if True
+    output
+        - list of eigenvalues, sorted or not
+        - list of corresponding eigenvectors
+    '''
+    import numpy as np
+    eps = list()
+    MOs = list()
+    for mo in eigenvectors:
+        eps.extend(mo[0] for i in range(mo[1]))
+        for eigvc in mo[2]:
+            MOs.append(eigvc.normalized())
+    if (sort):
+        sortindex=[]
+        for i,j in sorted(enumerate(eps), key=lambda j: j[1]):
+            sortindex.append(i)
+        eps = sorted(eps)
+    
+        MOs_sorted=[]
+        for i, mo in enumerate(MOs):
+            MOs_sorted.append(MOs[sortindex[i]])
+        return eps,MOs_sorted
+    else:
+        return eps,MOs