the format of prediction_hamiltonian.npy

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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the format of prediction_hamiltonian.npy #19

Open flamingoXu opened 6 months ago

flamingoXu commented 6 months ago

Dear Zhong Yang,

I am interested in using the Hamiltonian for a different purpose, but I'm encountering an issue with understanding the format of the outfile. It appears to differ from the .scfout format, which can be analyzed by the analysis_example program in OpenMX. The .npy file seems to be a large matrix with non-equal dimensions (n*m, where n ≠ m).

Could you provide some information on this? Also, could you tell me where I can find the original code?

Thank you for your help.

QuantumLab-ZY commented 6 months ago

Dear flamingoXu,

I recommend that you refer to the utils_openmx/band_cal.py script for the format of prediction_hamiltonian.npy.

Best wishes, Yang Zhong