int get_F_orbs(int n, const ergo_real *F, const ergo_real *ovl, ergo_real *cmo, ergo_real *eigv)
get_f_orbs: use diagonalization to find the molecular orbitals corresponding to given Fock matrix f...
Definition: densfromf_full.cc:63
int get_dens_from_fock_full(int n, int noOfOccupiedOrbs, ergo_real *result_P, const ergo_real *F, const ergo_real *ovl, ergo_real factor, ergo_real electronicTemperature, ergo_real &resultEntropyTerm, ergo_real &resultHomoLumoGap, int store_all_eigenvalues_to_file, ergo_real *const lumoVec=0, ergo_real *const homoVec=0)
Definition: densfromf_full.cc:209