Python script to calculate Wannier occupation matrix from Maximally localized Wannier functions.

Rotating the DFT occupation matrix using the unitary matrix calculated by Wannier90 to obtain Wannier occupation matrix.

1. u matrix:seed_name_u.mat

   [optional] seed_name_u_dis.mat

   [optional] seed_name_up[dn]_u_dis.mat

2. DFT occupation matrix is read from seed_name.xml [output by Quantum espresso]

See all option by wanocc.py -h

• seed_name, seed name for all files. Default = "wannier90".
• dis, disentanglement used? Default = False. Choose from: True/False
• spin, which spin channel to calculate? Default = unpolarized. Choose from: up/down/unpolarized
• bnd_exc, which bands to exclude. Default = 'empty'

occtest.py -seed_name test -spin -bnd_exc 26 -dis