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QMData Member List

This is the complete list of members for QMData, including all inherited members.

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

mullikenpop(Timestep *ts, int iwavesig, const float *expandedbasis, const int *numprims) QMData

normalize_basis() 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

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

totalcharge QMData

update_avail_orbs(int iwavesig, int norbitals, const int *orbids, const float *orbocc) QMData

version_string QMData

~QMData(void) QMData

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