| assign_wavef_id(int type, int spin, int excit, char *info, wavef_signa_t *(&signa_ts), int &numsig) | QMData | |
| basis_string | QMData | |
| compare_wavef_guitype_to_type(int guitype, int type) | QMData | |
| compute_overlap_integrals(Timestep *ts, const float *expandedbasis, const int *numprims, float *(&overlap_matrix)) | QMData | |
| create_orbital(int iwave, int orbid, float *pos, QMTimestep *qmts) | QMData | |
| create_unique_basis(Molecule *mol, int num_basis_atoms) | QMData | |
| delete_basis_set() | QMData | |
| expand_atompos(const float *atompos, float *(&expandedpos)) | QMData | |
| expand_basis_array(float *(&expandedbasis), int *(&numprims)) | QMData | |
| find_wavef_id_from_gui_specs(int type, int spin, int exci) | QMData | |
| geometry | QMData | |
| get_angular_momentum(int atom, int shell, int mom, int comp) | QMData | |
| get_angular_momentum_str(int atom, int shell, int mom) const | QMData | |
| get_atom_types() const | QMData | [inline] |
| get_avail_occupancies(int iwavesig, float *(&orbocc)) | QMData | |
| get_avail_orbitals(int iwavesig, int *(&orbids)) | QMData | |
| get_basis(int atom=0) const | QMData | |
| get_basis(int atom, int shell) const | QMData | |
| get_carthessian() const | QMData | [inline] |
| get_highest_excitation(int guitype) | QMData | |
| get_imagmodes() const | QMData | [inline] |
| get_intensities() const | QMData | [inline] |
| get_inthessian() const | QMData | [inline] |
| get_max_avail_orbitals(int iwavesig) | QMData | |
| get_normalmodes() const | QMData | [inline] |
| get_num_atoms() | QMData | [inline] |
| get_num_imag() | QMData | [inline] |
| get_num_intcoords() | QMData | [inline] |
| get_num_prim_per_shell() const | QMData | [inline] |
| get_num_shells() | QMData | [inline] |
| get_num_shells_per_atom() const | QMData | [inline] |
| get_num_types() | QMData | [inline] |
| get_num_wavecoeff_per_atom(int atom) const | QMData | |
| get_orbital_label_from_gui_index(int iwavesig, int iorb) | QMData | |
| get_runtype_string(void) const | QMData | |
| get_scftype_string(void) const | QMData | |
| get_shell_type_str(const shell_t *shell) | QMData | |
| get_status_string() | QMData | |
| get_wave_offset(int atom, int shell=0) const | QMData | |
| get_wavenumbers() const | QMData | [inline] |
| gross_atom_mulliken_pop(const float *C, const float *S, int atom, int orbid) const | QMData | |
| has_orbital(int iwavesig, int orbid) | QMData | |
| has_wavef_exci(int exci) | QMData | |
| has_wavef_guitype(int guitype) | QMData | |
| has_wavef_signa(int type, int spin, int exci) | QMData | |
| has_wavef_spin(int spin) | QMData | |
| init_angular_norm_factors() | QMData | |
| init_basis(Molecule *mol, int num_basis_atoms, const char *string, const float *basis, const int *atomic_numbers, const int *nshells, const int *nprim, const int *shelltypes) | QMData | |
| init_electrons(Molecule *mol, int totcharge) | QMData | |
| localization_orbital_change(int orbid1, int orbid2, const float *C, const float *S) | QMData | |
| localization_rotation_angle(const float *C, const float *S, int orbid1, int orbid2) | QMData | |
| mean_localization_measure(int num_orbitals, const float *C, const float *S) | QMData | |
| memory | QMData | |
| mullikenpop(Timestep *ts, int iwavesig, const float *expandedbasis, const int *numprims) | QMData | |
| normalize_basis() | QMData | |
| nproc | QMData | |
| num_basis | QMData | |
| num_electrons | QMData | |
| num_wave_f | QMData | |
| num_wavef_signa | QMData | |
| orb_pair_gross_atom_mulliken_pop(const float *C, const float *S, int atom, int orbid1, int orbid2) | QMData | |
| orblocalize(Timestep *ts, int waveid, const float *expandedbasis, const int *numprims) | QMData | |
| pair_localization_measure(int num_orbitals, int orbid1, int orbid2, const float *C, const float *S) | QMData | |
| QMData(int natoms, int nbasis, int shells, int nwave) | QMData | |
| rotate_2x2_orbitals(float *C, int orbid1, int orbid2, double gamma) | QMData | |
| runtitle | QMData | |
| runtype | QMData | |
| scftype | QMData | |
| set_angular_momenta(const int *angmom) | QMData | |
| set_angular_momentum(int atom, int shell, int mom, int *pow) | QMData | |
| set_angular_momentum_str(int atom, int shell, int mom, const char *tag) | QMData | |
| set_carthessian(int numcartcoords, double *array) | QMData | |
| set_imagmodes(int numimag, int *array) | QMData | |
| set_intensities(int numcart, float *array) | QMData | |
| set_inthessian(int numintcoords, double *array) | QMData | |
| set_normalmodes(int numcart, float *array) | QMData | |
| set_wavenumbers(int numcart, float *array) | QMData | |
| status | QMData | |
| totalcharge | QMData | |
| update_avail_orbs(int iwavesig, int norbitals, const int *orbids, const float *orbocc) | QMData | |
| version_string | QMData | |
| ~QMData(void) | QMData | |
