Spin unrestricted: input and initial guess
constructor
explicit UseDelta option
revised run_hfb_kspace()
make_emb_basis_kspace()
lattice.make_emb_core0()
lattice.make_emb_core()
lattice.make_emb_U()
in dmet.emb_run(), revised utils.dmrg_run_emb() and utils.get_dmrg_result(). Now it's time to rewrite the dmrg code
get_grdm()
bug fixes, at spin symmetric limit, result is right, but AF limit seems still wrong
bug fixed, now emb calculations right
correct energy
start with potential fitting, MakeVD() and MakeTensorA() revised, added ToOtherSpin(), may be useful
fitting part complete
output
dmet.run() return interface
result table, united format, bug fixes
add sc order parameter