Open flamingoXu opened 7 months ago
Please refer to the instructions in the readme file regarding the band structure calculation. The wave functions are stored in the eigen_vecs
variable in the utils_openmx/band_cal.py
script, and you can add a statement to export them as needed.
Dear Professor Zhong sorry for bothering you so many times in a single day! the examples that you provide are concentrated on the predicting the Hamiltonian, and I try to use this program to predict wavefunction
and the overlap between states. In the standard config.yaml, these two choices are commented out. So, I am confused about how to achieve this. If you can give me some information.
thank you