| add_wavefunction(QMData *qmdata, int numcoeffs, int numorbitals, const float *coeffs, const float *energies, float *occupancies, const int *orbids, double energy, int type, int spin, int excitation, int multiplicity, const char *info, wavef_signa_t *(&signa_ts), int &num_signa_ts) | QMTimestep | |
| get_charge_set(int set) | QMTimestep | |
| get_charge_type(int iset) | QMTimestep | |
| get_charge_type_str(int iset) | QMTimestep | |
| get_excitation(int iwave) | QMTimestep | |
| get_gradients() | QMTimestep | [inline] |
| get_homo(int iwave) | QMTimestep | |
| get_lumo(int iwave) | QMTimestep | |
| get_multiplicity(int iwave) | QMTimestep | |
| get_num_charge_sets() | QMTimestep | [inline] |
| get_num_coeffs(int iwave) | QMTimestep | |
| get_num_orbitals(int iwave) | QMTimestep | |
| get_num_scfiter() | QMTimestep | [inline] |
| get_num_wavef() | QMTimestep | [inline] |
| get_occupancies(int iwave) | QMTimestep | |
| get_orbital_id_from_index(int iwave, int index) | QMTimestep | |
| get_orbital_index_from_id(int iwave, int id) | QMTimestep | |
| get_orbital_occ_energy(int iwave, int orb, float &occ, float &energy) | QMTimestep | |
| get_orbitalenergy(int iwave) | QMTimestep | |
| get_orbitalids(int iwave) | QMTimestep | |
| get_scfenergies() | QMTimestep | [inline] |
| get_spin(int iwave) | QMTimestep | |
| get_wave_energy(int iwave) | QMTimestep | |
| get_wavecoeffs(int iwave) | QMTimestep | |
| get_wavef_index(int idtag) | QMTimestep | |
| get_wavef_typestr(int iwave, char *&typestr) | QMTimestep | [inline] |
| get_wavefunction(int iwave) | QMTimestep | |
| get_waveid(int iwave) | QMTimestep | |
| QMTimestep(int natoms) | QMTimestep | |
| QMTimestep(const QMTimestep &ts) | QMTimestep | |
| set_charges(const double *q, const int *qtype, int numatoms, int numqsets) | QMTimestep | |
| set_gradients(const float *grad, int numatoms) | QMTimestep | |
| set_orbitalenergies(const float *energies, int numorbitals) | QMTimestep | |
| set_scfenergies(const double *energies, int numscfiter) | QMTimestep | |
| set_wavef_idtag(int iwave, int idtag) | QMTimestep | |
| set_wavefunction(const float *wfn, int numorbitals, int num_gauss_basis_funcs) | QMTimestep | |
| sort_orbitals(QMTimestep *prev_qmts) | QMTimestep | |
| ~QMTimestep(void) | QMTimestep | |
