Output Hamiltonian SOC and non-SOC part separately

[Shen-Zhen-Xiong]

Background

Magnetic anisotropy energy（MAE） and Dzyaloshinskii-Moriya interaction (DMI) can be calculated through Green’s function method. Recently, the interface from ABACUS to TB2J had been completed, if we can output Hamiltonian SOC and non-SOC part separately, MAE and DMI can be calculted more easily, which can rich magnetic calculation functions. SIA_DMI_PhysRevB.89.214422.pdf

Describe the solution you'd like

Can we add a parameter in INPUT file, like "out_mat_hs2_soc", if "out_mat_hs2_soc=1", output Hamiltonian SOC part, file name like "data-HR-sparse_SPIN0_SOC.csr" which data format shoud be same with "data-HR-sparse_SPIN0.csr".

Task list only for developers

• [ ] Notice possible changes of behavior
• [ ] Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi

[mohanchen]

Since it is not an emergent issue, I will close it.