#!/usr/bin/env python # coding: utf-8 # # Program structure # In[5]: import veloxchem as vlx # The VeloxChem program adopts a layered Python/C++ language structure. # # ```{image} ../images/code-structure.png # :alt: veloxchem-structure # :class: bg-primary mb-1 # :width: 600px # :align: center # ``` # # You can use the standard functions to get a more detailed view of the Python layer. The `help` function will give you a package description, stating the copyright agreement. # In[6]: help(vlx) # ## Classes # # The functionality of VeloxChem is built into the classes it implements. An overview of the available classes is provided with the `dir` function. # In[7]: dir(vlx) # Information about a specific class is available from the docstring. # In[11]: print(vlx.ScfUnrestrictedDriver.__doc__) # ## Methods and properties # # The actual calculations are performed by the methods in the classes. To list the properties and methods of a class, the `dir` function can be used as follows. # In[8]: dir(vlx.ScfRestrictedDriver)