C-binding wrapper for the MO/DM projection routine.
Main subroutine for MO and DM projection between basis sets.
This routine projects molecular orbitals (MO) and density matrices (DM) from a primary basis set to an alternative (initial) basis set. It performs: - Overlap matrix computation and normalization, - Corresponding orbital projection, - Orbital orthogonalization, - Density matrix calculation (for both RHF and ROHF/UHF cases),
Input Data: - OQP::VEC_MO_A, OQP::DM_A for the alpha - OQP::VEC_MO_B, OQP::DM_B for the beta (if applicable).
Output Data: - OQP::VEC_MO_A_tmp, OQP::DM_A_tmp for the alpha spin channel. - OQP::VEC_MO_B_tmp, OQP::DM_B_tmp for the beta spin channel (if applicable).
molecular properties, and control parameters.