| ActiveOrb (defined in HaQCMod) | HaQCMod | |
| AtBasis | HaQCMod | |
| BuildFockMatFromMOs(HaMat_double &fock_matrix, double cut_ene=-100000.0) | HaQCMod | |
| BuildMOgrid(const HaVec_double &orb_coef, HaField3D &mo_grid) | HaQCMod | |
| CalcEPfromMO(HaMat_double &gm, double ene) | HaQCMod | |
| charge (defined in HaQCMod) | HaQCMod | [protected] |
| CNDO_2 enum value (defined in HaQCMod) | HaQCMod | |
| CNDOInteg(int iprint, int method, int iatom, int natoms, const HaVec_integer &ian, const HaMat_double &c, double *ss, double *gamma1, double *p_gamma2, double *gamma3, const HaVec_integer &ilst_bf_at, const HaVec_integer &ifst_bf_at, HaVec_double &yy, HaVec_double &zz) (defined in HaQCMod) | HaQCMod | |
| conv_dm | HaQCMod | |
| CreateCompMod(const int mtype, HaMolSet *new_phost_mset=NULL) | HaCompMod | [static] |
| CreateMOcontour(const int imo, const double mo_isolvl=0.1, const int ngrid=11) (defined in HaQCMod) | HaQCMod | |
| CreateOrbContour(const HaVec_double &orb_coef, const double mo_isolvl=0.1, const int ngrid=11) (defined in HaQCMod) | HaQCMod | |
| debug_level (defined in HaCompMod) | HaCompMod | |
| ExtractLocOrbSubMat(const HaString &gid1, const HaString &gid2, const HaMat_double &ActOrbMat, HaMat_double &ActOrbSubMat) const (defined in HaQCMod) | HaQCMod | |
| FBasFunPos(const HaAtom *ref_aptr) const | HaQCMod | |
| FormDenMat(const HaMat_double &cmo, double *pa, int nel) | HaQCMod | |
| gbas (defined in HaQCMod) | HaQCMod | |
| GetAtomOfAO(const int idx_AO) const | HaQCMod | |
| GetBasName() const | HaQCMod | [inline] |
| GetCharge() const | HaQCMod | |
| GetCntCharges(HaVec_double &charges) const (defined in HaQCMod) | HaQCMod | |
| GetCntCoord(HaMat_double &coord) | HaQCMod | |
| GetLocOrbAO_by_idx(const int index) const | HaQCMod | |
| GetLocOrbByRef(const char *ref_str_ch) const | HaQCMod | |
| GetLocOrbIdx(const HaLocOrb *lorb) | HaQCMod | |
| GetLocOrbIdxOfGrp(const HaString &gid, HaVec_int &ilgr) const | HaQCMod | |
| GetLocOrbSetID() const (defined in HaQCMod) | HaQCMod | [inline] |
| GetMolSet() | HaCompMod | [inline] |
| GetMolSet() const | HaCompMod | [inline] |
| GetMult() const | HaQCMod | |
| GetNActiveOrb() const | HaQCMod | |
| GetNalphel() const | HaQCMod | |
| GetNbetel() const | HaQCMod | |
| GetNBfunc() const | HaQCMod | |
| GetNelectr() const | HaQCMod | |
| GetNumCnt() const | HaQCMod | |
| GetNumMO() const | HaQCMod | |
| GetNumOccMO() const | HaQCMod | [inline] |
| GetNumVacMO() const | HaQCMod | [inline] |
| GetOvlpMat() | HaQCMod | |
| GetType() | HaCompMod | [inline] |
| guess_only | HaQCMod | |
| HaCompMod(const int new_mtype, HaMolSet *new_phost_mset=NULL) | HaCompMod | |
| HaGaussian (defined in HaQCMod) | HaQCMod | [friend] |
| HaQCMod(HaMolSet *new_phost_mset) (defined in HaQCMod) | HaQCMod | |
| HUCKEL enum value (defined in HaQCMod) | HaQCMod | |
| INDO_2 enum value (defined in HaQCMod) | HaQCMod | |
| Init1eDens(GauFile &gfile) | HaQCMod | |
| InitBasis(GauFile &gfile) | HaQCMod | |
| InitBasis(const char *bname) | HaQCMod | |
| InitBasOvlp() | HaQCMod | |
| InitIPack() | HaQCMod | [static] |
| InitLocOrb(const char *setid) | HaQCMod | |
| InitMOs(GauFile &gfile) | HaQCMod | |
| InsertLocOrbSubMat(const HaString &gid1, const HaString &gid2, HaMat_double &ActOrbMat, const HaMat_double &ActOrbSubMat) const (defined in HaQCMod) | HaQCMod | |
| int_engine | HaQCMod | [static] |
| IsLocOrbFullBasis() | HaQCMod | |
| iuhf | HaQCMod | |
| load_mo_flag | HaQCMod | |
| LoadDataFromFChk(const char *fname) | HaQCMod | |
| LoadGauCom_B() const | HaQCMod | |
| LoadGauCom_B_2() const | HaQCMod | |
| LoadGauCom_IO() | HaQCMod | [static] |
| m_bas_name (defined in HaQCMod) | HaQCMod | [protected] |
| m_grid_size (defined in HaQCMod) | HaQCMod | |
| m_loc_orb_set_id (defined in HaQCMod) | HaQCMod | [protected] |
| m_save_solv_chrg_flag (defined in HaQCMod) | HaQCMod | [protected] |
| m_solv_chrg (defined in HaQCMod) | HaQCMod | [protected] |
| max_gauss_mem | HaQCMod | [static] |
| max_it_avg | HaQCMod | |
| max_it_noavg | HaQCMod | |
| MO_coef (defined in HaQCMod) | HaQCMod | |
| MOene (defined in HaQCMod) | HaQCMod | |
| mtype | HaCompMod | [protected] |
| mult (defined in HaQCMod) | HaQCMod | [protected] |
| nae_act | HaQCMod | |
| nbe_act | HaQCMod | |
| ndo_method | HaQCMod | |
| NDOExp(int ia, int l, int method, int ovlp, int &n, HaVec_double &cf, HaVec_double &exp) (defined in HaQCMod) | HaQCMod | |
| OnDelAtoms(AtomCollection &del_atoms) | HaCompMod | [virtual] |
| operator<(const HaQCMod &rhs) const (defined in HaQCMod) | HaQCMod | |
| operator==(const HaQCMod &rhs) const (defined in HaQCMod) | HaQCMod | |
| ovlp_mat (defined in HaQCMod) | HaQCMod | |
| phost_mset | HaCompMod | [protected] |
| PrepGauss() | HaQCMod | |
| Print_info(ostream &sout, const int level) const (defined in HaQCMod) | HaQCMod | |
| ProjMatToActBas(HaMat_double &fmat, HaMat_double &fmat_lb) | HaQCMod | |
| ProjMatToLocOrb(HaMat_double &fmat_loc, const HaMat_double &fmat_full) (defined in HaQCMod) | HaQCMod | |
| QChemParDlg (defined in HaQCMod) | HaQCMod | [friend] |
| RunCNDO() | HaQCMod | |
| RunCNDO2() | HaQCMod | |
| RunCNDOThread() | HaQCMod | |
| set_guess_from_mos | HaQCMod | |
| set_max_gauss_mem(int new_max_mem) | HaQCMod | [static] |
| SetCharge(int NewCharge) | HaQCMod | |
| SetDebugLevel(int new_debug_level) (defined in HaCompMod) | HaCompMod | [virtual] |
| SetMolHost(HaMolSet *new_phost_mset) (defined in HaCompMod) | HaCompMod | [inline] |
| SetMult(int NewMult) | HaQCMod | |
| SetStdParams() (defined in HaQCMod) | HaQCMod | |
| SetWaveFunType(HaString str_wf_type) | HaQCMod | |
| stop_calc_flag | HaQCMod | |
| StopCalc() | HaQCMod | |
| UsePseudoPot() const | HaQCMod | |
| wave_fun_type (defined in HaQCMod) | HaQCMod | |
| ZINDO_1 enum value (defined in HaQCMod) | HaQCMod | |
| ZINDO_S enum value (defined in HaQCMod) | HaQCMod | |
| ZIndoGInt(double r, double k1, double k2) (defined in HaQCMod) | HaQCMod | |
| ~HaCompMod() (defined in HaCompMod) | HaCompMod | [virtual] |
| ~HaQCMod() (defined in HaQCMod) | HaQCMod | |
