spin-orbital 2-particle density matrices

sanshar / Block

Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.

GNU General Public License v3.0

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spin-orbital 2-particle density matrices #53

Open sunqm opened 5 years ago

sunqm commented 5 years ago

This need is firstly opened in pyscf issue https://github.com/pyscf/pyscf/issues/357 . 2-particle spin-orbital density matrices <i_alpha^+ j_alpha^+ k_alpha l_alpha>, <i_alpha^+ j_beta^+ k_beta l_alpha>, <i_beta^+ j_beta^+ k_beta l_beta> are needed to analyze spin correlation function