Incompatible basis set for universal Hamiltonians model

[ChenQianA]

Dear Yang Zhong,

According to your recent work on the universal Hamiltonmain model, the model involves multiple elements. However, it seems that some elements included in the work don't have the basis sets specified in the source code, which should be included in the basis_def_19 dictionary in the HamGNN/utils_openmx/utils.py file. Can you update the file to fix the discrepancy? Or, if possible, could you please send me the updated file via chen.qian.3@warwick.ac.uk?

Thanks

Chen Qian

[QuantumLab-ZY]

Dear @ChenQianA,

In our recent publication on the universal Hamiltonian model (DOI: 10.1088/0256-307x/41/7/077103), we used a basis with nao_max=26. You can find the detailed parameters in the model_config.yaml. Some heavy elements, such as Hg, include an f orbital and have a basis of s3p2d2f1, totaling 26 basis orbitals.

The basis_def_19 does not exceed 19 basis orbitals (e.g., s3p2d2) and does not include f orbitals, so it cannot describe all elements supported by OpenMX. If you need an element not included in basis_def under nao_max=19, refer to pages 55-56 of the OpenMX PDF manual to add the necessary elements in 'basis_def' in both utils.py and net.py. The alternative approach is to copy elements with basis lengths not exceeding 19 from basis_def_26 to basis_def_19.

Best regards, Yang Zhong