In [3]:

    

# dependencies should be installed
import numpy as np
import pandas as pd


    

In [4]:

    

from tensormoments import io
from tensormoments import tools


    

In [5]:

    

# read the elk output file and transform it into a pandas data frame
df = io.makeDataframe(io.readVaspOutput('TENSMOM.R1.OUT'))


    

In [7]:

    

# transform from (complex) spherical harmonics to real spherical harmonics
real_df = tools.transformFrameToReal(df)


    

In [11]:

    

# filter for a specific component
# one can leave out any of the arguments except for the first
tools.filterTmoms(real_df, l1=1, l2=2, nu=1, k=1, p=1, r=0)


    

    
Out[11]:






  

    

      

      
atom
      
k
      
l1
      
l2
      
nu
      
p
      
r
      
species
      
t
      
value
    
  
  

    

      
411
      
1
      
1
      
1
      
2
      
1
      
1
      
0
      
1
      
0
      
(0.003562032239+0j)
    
    

      
1059
      
2
      
1
      
1
      
2
      
1
      
1
      
0
      
1
      
0
      
(0.003562058513+0j)
    
    

      
1707
      
3
      
1
      
1
      
2
      
1
      
1
      
0
      
1
      
0
      
(0.003562054284+0j)
    
    

      
2355
      
4
      
1
      
1
      
2
      
1
      
1
      
0
      
1
      
0
      
(0.003562067995+0j)
    
  

In [12]:

    

# look at toroidal moment of first atom
tools.filterTmoms(real_df, l1=1, l2=2, nu=1, k=1, p=1, r=1, atom=1)


    

    
Out[12]:






  

    

      

      
atom
      
k
      
l1
      
l2
      
nu
      
p
      
r
      
species
      
t
      
value
    
  
  

    

      
412
      
1
      
1
      
1
      
2
      
1
      
1
      
1
      
1
      
-1
      
(1.77964634689e-08+0j)
    
    

      
413
      
1
      
1
      
1
      
2
      
1
      
1
      
1
      
1
      
0
      
(-4.226e-09+0j)
    
    

      
414
      
1
      
1
      
1
      
2
      
1
      
1
      
1
      
1
      
1
      
(-1.25251238365e-07+0j)
    
  

In [13]:

    

# look at quadrupole of first atom
tools.filterTmoms(real_df, l1=1, l2=2, nu=1, k=1, p=1, r=2, atom=1)


    

    
Out[13]:






  

    

      

      
atom
      
k
      
l1
      
l2
      
nu
      
p
      
r
      
species
      
t
      
value
    
  
  

    

      
415
      
1
      
1
      
1
      
2
      
1
      
1
      
2
      
1
      
-2
      
(-1.36834411116e-05+0j)
    
    

      
416
      
1
      
1
      
1
      
2
      
1
      
1
      
2
      
1
      
-1
      
(-1.695090518e-07+0j)
    
    

      
417
      
1
      
1
      
1
      
2
      
1
      
1
      
2
      
1
      
0
      
(0.003562039616+0j)
    
    

      
418
      
1
      
1
      
1
      
2
      
1
      
1
      
2
      
1
      
1
      
(-3.59351666199e-09+0j)
    
    

      
419
      
1
      
1
      
1
      
2
      
1
      
1
      
2
      
1
      
2
      
(0.000280458942378+0j)
    
  

In [ ]: