Example usage of full matrix

The example use of the output file, _matrix.py is given here.

1. Prepare parameter file. Example parameter files for C3v molecule and graphene are given as follows.

   • C3v molecule

   """
   example of plot parameter for C3v molecule.
   """
   
   C3v = {
       "model": "C3v",
       "param": {  # basis_no : coefficient list corresponding to x-value.
           1: [0.0, 0.0, 0.0, 0.0, 0.0],
           2: [1.0, 1.0, 1.0, 1.0, 1.0],
           3: [0.0, 0.0, 0.0, 0.0, 0.0],
           4: [0.0, 0.0, 0.0, 0.0, 0.0],
           5: [0.0, 0.0, 0.0, 0.0, 0.0],
           6: [0.2, 0.2, 0.2, 0.2, 0.2],
           7: [0.0, 0.0, 0.0, 0.0, 0.0],
           8: [0.0, 0.25, 0.5, 0.75, 1.0],
           9: [0.0, 0.0, 0.0, 0.0, 0.0],
       },
       "x_name": "$z_8$",  #  x-label.
       "x": [0.0, 0.25, 0.5, 0.75, 1.0],  # x-value.
   }
   

   • graphene

   """
   example of plot parameter for graphene.
   """
   
   graphene = {
       "model": "graphene",  # data folder name.
       "param": {  # basis_no : coefficient.
           1: -0.163,
           2: -7.274,
           3: 0.880,
           4: -0.693,
           5: 0.0761,
           6: 0.202,
           7: -0.080,
       },
       # "k_point": {"Γ": "[0, 0, 0]", "M": "[1/2, 0, 0]", "K": "[1/3, 1/3, 0]"},  # option to overwrite k_point.
       # "k_path": "Γ-K-M-Γ",  # option to overwrite k_path.
   }
   

2. At the folder where the parameter file exists, do the following to create energy plot. See for more detail, try create_plot --help command.

   $ create_plot p_C3v p_graphene
   

3. The .png files are created in the current folder.