6 #ifndef _LOSC_INCLUDE_C_LOSC_CORRECTION_H_ 7 #define _LOSC_INCLUDE_C_LOSC_CORRECTION_H_ 52 const losc_matrix *C_lo,
53 const losc_matrix *Curvature,
54 const losc_matrix *LocalOcc);
67 const losc_matrix *LocalOcc);
102 const losc_matrix *H_losc,
103 const losc_matrix *C_co);
double * orbital_energy_post_scf(const losc_matrix *H_dfa, const losc_matrix *H_losc, const losc_matrix *C_co)
Calculate corrected orbital energy from LOSC in a post-SCF approach.
losc_matrix * losc_ao_hamiltonian_correction(const losc_matrix *S, const losc_matrix *C_lo, const losc_matrix *Curvature, const losc_matrix *LocalOcc)
Calculate LOSC effective Hamiltonian under AO basis.
The C interface of matrix used in LOSC.
double energy_correction(const losc_matrix *Curvature, const losc_matrix *LocalOcc)
Calculate the total energy correction from LOSC.