[mo_num] type: integer doc: Total number of |MOs| interface: ezfio [mo_coef] type: double precision doc: Coefficient of the i-th |AO| on the j-th |MO| interface: ezfio size: (ao_basis.ao_num,mo_basis.mo_num) [mo_coef_complex] type: double precision doc: Complex MO coefficient of the i-th |AO| on the j-th |MO| interface: ezfio size: (2,ao_basis.ao_num,mo_basis.mo_num) [mo_coef_kpts] type: double precision doc: Complex MO coefficient of the i-th |AO| on the j-th |MO| interface: ezfio size: (2,ao_basis.ao_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num) [mo_label] type: character*(64) doc: Label characterizing the MOS (Local, Canonical, Natural, *etc*) interface: ezfio [mo_occ] type: double precision doc: |MO| occupation numbers interface: ezfio size: (mo_basis.mo_num) [mo_occ_kpts] type: double precision doc: |MO| occupation numbers interface: ezfio size: (mo_basis.mo_num_per_kpt,nuclei.kpt_num) [mo_class] type: MO_class doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class` interface: ezfio size: (mo_basis.mo_num) [ao_md5] type: character*(32) doc: MD5 checksum characterizing the |AO| basis set. interface: ezfio [mo_num_per_kpt] type: integer doc: Number of |MOs| per kpt default: =(mo_basis.mo_num/nuclei.kpt_num) interface: ezfio