QuantumLab-ZY / HamGNN

An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
GNU General Public License v3.0
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how to turn on the prediction of wavefunction and overlap #15

Open flamingoXu opened 7 months ago

flamingoXu commented 7 months ago

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

QuantumLab-ZY commented 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.