same_ao_double_excitation_block_spin(de_1, de_2, num_orbitals)¶
Regroups the excitations that involve same spatial orbitals for example, with labeling.
2— —5 1— —4 0-o- -o-3
excitations [0,1,3,5] and [0,2,3,4] are controlled by the same parameter in the full singlet UCCSD unlike in usual UCCSD where every excitation is controlled by independent parameter.
de_1 (list) – double exc in block spin [ from to from to ]
de_2 (list) – double exc in block spin [ from to from to ]
num_orbitals (int) – number of molecular orbitals
says if given excitation involves same spatial orbitals 1 = yes, 0 = no.
- 반환 형식