HF

class dqc.HF(system: dqc.system.base_system.BaseSystem, restricted: Optional[bool] = None, variational: bool = False)[source]

Performing Restricted or Unrestricted Kohn-Sham DFT calculation.

Parameters

  • system (BaseSystem) – The system to be calculated.

  • xc (str) – The exchange-correlation potential and energy to be used.

  • vext (torch.Tensor or None) – The external potential applied to the system. It must have the shape of (*BV, system.get_grid().shape[-2])

  • restricted (bool or None) – If True, performing restricted Kohn-Sham DFT. If False, it performs the unrestricted Kohn-Sham DFT. If None, it will choose True if the system is unpolarized and False if it is polarized

  • variational (bool) – If True, then use optimization of the free orbital parameters to find the minimum energy. Otherwise, use self-consistent iterations.