#!/usr/bin/env python
# coding: utf-8

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# ## FATBANDS.nc file

# The `FATBANDS.nc` file contains the projection of the KS wavefunctions onto atom-centered
# functions with given angular momentum $l$. 
# The file is generated by using the `prtdos` variable either in a SCF or NSCF run.
# One can use the `abiopen` function provided by `abilab` to open the file and generate an instance of `FatbandsFile`.
# Alternatively, use the `abiopen.py` script to open the file inside the shell with the syntax:
# 
#     abiopen.py out_FATBANDS.nc 
#     
# This command will start the ipython interpreter so that one can interact directly 
# with the `FatbandFile` object (named `abifile` inside ipython).
# To generate a jupyter notebook use:
# 
#     abiopen.py out_FATBANDS.nc -nb
#     
# For a quick visualization of the data, use:
# 
#     abiopen.py out_FATBANDS.nc -e

# In[1]:


# Use this at the beginning of your script so that your code will be compatible with python3
from __future__ import print_function, division, unicode_literals

import warnings 
warnings.filterwarnings("ignore")  # Ignore warnings

from abipy import abilab
abilab.enable_notebook() # This line tells AbiPy we are running inside a notebook
import abipy.data as abidata

# This line configures matplotlib to show figures embedded in the notebook.
# Replace `inline` with `notebook` in classic notebook
get_ipython().run_line_magic('matplotlib', 'inline')

# Option available in jupyterlab. See https://github.com/matplotlib/jupyter-matplotlib
#%matplotlib widget 


# In[2]:


# This fatbands file has been produced on a k-path so it is not suitable for DOS calculations.
fbnc_kpath = abilab.abiopen(abidata.ref_file("mgb2_kpath_FATBANDS.nc"))


# To print file info i.e., dimensions, variables, etc.
# (note that prtdos = 3, so LM decomposition is not available)

# In[3]:


print(fbnc_kpath)


# In[4]:


fbnc_kpath.structure.plot();


# To plot the k-points belonging to the path:

# In[5]:


fbnc_kpath.ebands.kpoints.plot();


# To plot the electronic fatbands grouped by atomic type:

# In[6]:


fbnc_kpath.plot_fatbands_typeview(tight_layout=True);


# To plot the electronic fatbands grouped by $l$:

# In[7]:


fbnc_kpath.plot_fatbands_lview(tight_layout=True);


# Now we read another FATBANDS.nc file produced on 18x18x18 k-mesh

# In[8]:


fbnc_kmesh = abilab.abiopen(abidata.ref_file("mgb2_kmesh181818_FATBANDS.nc"))
print(fbnc_kpath)


# and plot the $l$-PJDOS grouped by atomic type:

# In[9]:


fbnc_kmesh.plot_pjdos_typeview(tight_layout=True);


# Plot the L-PJDOS grouped by L:

# In[10]:


fbnc_kmesh.plot_pjdos_lview(tight_layout=True);


# Now we use the two netcdf files to produce plots with fatbands + PJDOSEs.
# The data for the DOS is taken from pjdosfile.

# In[11]:


fbnc_kpath.plot_fatbands_with_pjdos(pjdosfile=fbnc_kmesh, view="type", tight_layout=True);


# fatbands + PJDOS grouped by L:

# In[12]:


fbnc_kpath.plot_fatbands_with_pjdos(pjdosfile=fbnc_kmesh, view="lview", tight_layout=True);


# <div class="alert alert-danger" role="alert">
# Remember to close the files
# </div>

# In[13]:


fbnc_kpath.close()
fbnc_kmesh.close()


# Back to the main [Index](index.ipynb)