| density_matrix(float *(&P)) const | Wavefunction | |
| density_matrix(const QMData *qmdata, int atom, float *(&D)) const | Wavefunction | |
| get_coeffs() | Wavefunction | [inline] |
| get_energy() | Wavefunction | [inline] |
| get_excitation() | Wavefunction | [inline] |
| get_homo() const | Wavefunction | |
| get_info() | Wavefunction | [inline] |
| get_multiplicity() | Wavefunction | [inline] |
| get_num_coeffs() const | Wavefunction | [inline] |
| get_num_occupied_double() const | Wavefunction | |
| get_num_occupied_single() const | Wavefunction | |
| get_num_orbitals() const | Wavefunction | [inline] |
| get_occupancies() | Wavefunction | [inline] |
| get_orbenergies() | Wavefunction | [inline] |
| get_orbids() | Wavefunction | [inline] |
| get_orbitalenergy(int orb) const | Wavefunction | |
| get_spin() | Wavefunction | [inline] |
| get_type() const | Wavefunction | [inline] |
| get_typestr(char *&typestr) const | Wavefunction | |
| movefrom(Wavefunction &wf) | Wavefunction | |
| operator=(const Wavefunction &wf) | Wavefunction | |
| population_matrix(const float *S, float *(&P)) const | Wavefunction | |
| population_matrix(const QMData *qmdata, int atom, const float *S, float *(&P)) const | Wavefunction | |
| QMTimestep class | Wavefunction | [friend] |
| set_coeffs(const float *wfn, int norbitals, int wavef_size) | Wavefunction | |
| set_occupancies(const float *occupancies, int norbitals) | Wavefunction | |
| set_orbenergies(const float *energies, int norbitals) | Wavefunction | |
| set_orbids(const int *orbids, int norbitals) | Wavefunction | |
| sort_orbitals(Wavefunction *previous_wavef) | Wavefunction | |
| sort_wave_coefficients(QMData *qmdata) | Wavefunction | |
| Wavefunction() | Wavefunction | |
| Wavefunction(const Wavefunction &wf) | Wavefunction | |
| Wavefunction(int numcoeffs, int numorbitals, const float *coeffs, const float *energies, const float *occ, const int *orbids, double _energy, int _idtag, int _type, int _spin, int _excitation, int _multiplicity, char *infostr) | Wavefunction | |
| ~Wavefunction() | Wavefunction | |
