========== MOs Module ========== Molecular orbitals are expressed as .. math:: \phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r}) where :math:`\chi_k` are *normalized* atomic basis set. The current set of molecular orbitals has a label ``mo_label``. When the orbitals are modified, the label should also be updated to keep everything consistent. When saving the MOs, the ``mo_basis`` directory of the EZFIO file is copied in the ``save`` directory, named by the current ``mo_label``. All this is done with the script named ``save_current_mos.sh`` in the ``scripts`` directory. Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * `AOs `_ * `Electrons `_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `cholesky_mo `_ Cholesky decomposition of AO Density matrix to generate MOs `mo_density_matrix `_ Density matrix in MO basis `mo_density_matrix_virtual `_ Density matrix in MO basis (virtual MOs) `mo_overlap `_ Undocumented `ao_to_mo `_ Transform A from the AO basis to the MO basis `mix_mo_jk `_ subroutine that rotates the jth MO with the kth MO to give two new MO's that are '+' = 1/sqrt(2) (|j> + |k>) '-' = 1/sqrt(2) (|j> - |k>) by convention, the '+' MO is in the lower index (min(j,k)) by convention, the '-' MO is in the greater index (max(j,k)) `mo_coef `_ Molecular orbital coefficients on AO basis set mo_coef(i,j) = coefficient of the ith ao on the jth mo mo_label : Label characterizing the MOS (local, canonical, natural, etc) `mo_coef_transp `_ Molecular orbital coefficients on AO basis set `mo_label `_ Molecular orbital coefficients on AO basis set mo_coef(i,j) = coefficient of the ith ao on the jth mo mo_label : Label characterizing the MOS (local, canonical, natural, etc) `mo_occ `_ MO occupation numbers `mo_to_ao `_ Transform A from the MO basis to the AO basis `mo_to_ao_no_overlap `_ Transform A from the MO basis to the S^-1 AO basis `mo_tot_num `_ Total number of molecular orbitals and the size of the keys corresponding `mo_tot_num_align `_ Aligned variable for dimensioning of arrays `s_mo_coef `_ Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix. `mo_as_eigvectors_of_mo_matrix `_ Undocumented `mo_as_eigvectors_of_mo_matrix_sort_by_observable `_ Undocumented `mo_sort_by_observable `_ Undocumented `save_mos `_ Undocumented