#include <haqchem.h>
Inheritance diagram for HaQCMod:
Public Types | |
| enum | { CNDO_2 = 1, INDO_2, ZINDO_1, ZINDO_S, HUCKEL } |
Public Member Functions | |
| HaQCMod (HaMolSet *new_phost_mset) | |
| void | SetStdParams () |
| bool | operator== (const HaQCMod &rhs) const |
| bool | operator< (const HaQCMod &rhs) const |
| bool | Print_info (ostream &sout, const int level) const |
| int | GetNumCnt () const |
| Get Number of Centers (atoms and point charges). | |
| bool | GetCntCoord (HaMat_double &coord) |
| Get Array of Coordinates of Centers. | |
| bool | GetCntCharges (HaVec_double &charges) const |
| void | SetCharge (int NewCharge) |
| Set Total charge of the molecule. | |
| void | SetMult (int NewMult) |
| Set Multiplicity of the molecule. | |
| int | GetCharge () const |
| return Charge of the molecule | |
| int | GetMult () const |
| return the molecule multiplicity | |
| int | GetNelectr () const |
| return the number of electrons in the molecule | |
| int | GetNalphel () const |
| return the number of alpha electrons in the molecule | |
| int | GetNbetel () const |
| return the number of beta electrons in the molecule | |
| int | GetNumOccMO () const |
| Get the number of occupied MOs. | |
| int | GetNumVacMO () const |
| Get the number of unoccupied MOs. | |
| int | GetNumMO () const |
| Get the number of MOs. | |
| bool | SetWaveFunType (HaString str_wf_type) |
| Set Wave Function type. | |
| bool | InitBasis (GauFile &gfile) |
| load Basis set to gbas from Gaussian rwf file | |
| bool | InitBasis (const char *bname) |
| Initiate Basis set with a given name on all atoms. | |
| int | FBasFunPos (const HaAtom *ref_aptr) const |
| get the position of the first basis function of the Atom | |
| const HaAtom * | GetAtomOfAO (const int idx_AO) const |
| Get the atom of the basis function. | |
| int | GetNBfunc () const |
| Return the number of basis functions. | |
| const char * | GetBasName () const |
| get the basis set name | |
| bool | UsePseudoPot () const |
| Check if Pseudo Potential is Used. | |
| bool | InitLocOrb (const char *setid) |
| Initiate Local(Active) Orbitals with a method given by setid idenfificator. | |
| int | GetNActiveOrb () const |
| Get the number of active orbitals. | |
| bool | IsLocOrbFullBasis () |
| Check if Local Orbital basis coincide with Full Basis set. | |
| const HaLocOrb & | GetLocOrbAO_by_idx (const int index) const |
| Get active local orbital by sequence number. | |
| const HaLocOrb * | GetLocOrbByRef (const char *ref_str_ch) const |
| Get active local orbital by text reference. | |
| int | GetLocOrbIdx (const HaLocOrb *lorb) |
| Get Index (based 1) of a local orbital. | |
| int | GetLocOrbIdxOfGrp (const HaString &gid, HaVec_int &ilgr) const |
| get the list of indexes of local orbitals of the group | |
| bool | ExtractLocOrbSubMat (const HaString &gid1, const HaString &gid2, const HaMat_double &ActOrbMat, HaMat_double &ActOrbSubMat) const |
| bool | InsertLocOrbSubMat (const HaString &gid1, const HaString &gid2, HaMat_double &ActOrbMat, const HaMat_double &ActOrbSubMat) const |
| const char * | GetLocOrbSetID () const |
| int | ProjMatToLocOrb (HaMat_double &fmat_loc, const HaMat_double &fmat_full) |
| bool | BuildMOgrid (const HaVec_double &orb_coef, HaField3D &mo_grid) |
| Build a grid of MO values. | |
| bool | CreateOrbContour (const HaVec_double &orb_coef, const double mo_isolvl=0.1, const int ngrid=11) |
| bool | CreateMOcontour (const int imo, const double mo_isolvl=0.1, const int ngrid=11) |
| bool | BuildFockMatFromMOs (HaMat_double &fock_matrix, double cut_ene=-100000.0) |
| Build Fockian matrix from Molecular orbitals and their energies. | |
| bool | InitBasOvlp () |
| Load AO basis Overlap Matrix. | |
| bool | Init1eDens (GauFile &gfile) |
| Load 1e Density from Gaussian rwf file. | |
| bool | InitMOs (GauFile &gfile) |
| Load MO coeffcients and energies. | |
| bool | LoadGauCom_B () const |
| Initiate Gaussian Common /B/ from the atomic basis set of the molecule. | |
| bool | LoadGauCom_B_2 () const |
| Initiate Gaussian Common /B/ from the the copy read from Gaussian file gbas. | |
| bool | LoadDataFromFChk (const char *fname) |
| Load data from Gaussian Formatted Checkpoint File. | |
| int | ProjMatToActBas (HaMat_double &fmat, HaMat_double &fmat_lb) |
| transform matrix from the full basis to the active basis set | |
| int | CalcEPfromMO (HaMat_double &gm, double ene) |
| Compute electron propagator matrix from MO. | |
| HaMat_double & | GetOvlpMat () |
| Get Reference to the overlap matrix of the main basis recomputing if needed. | |
| int | PrepGauss () |
| Prepare execution of Gaussian subroutines. | |
| int | RunCNDO () |
| Run CNDO/2 or INDO/2 calculations. | |
| int | RunCNDO2 () |
| Run CNDO/2 or INDO/2 or ZINDO/S calculations as a thread if possible. | |
| int | RunCNDOThread () |
| Run CNDO/2 or INDO/2 or ZINDO/S calculations. | |
| int | StopCalc () |
| Stop running caclulations. | |
| int | FormDenMat (const HaMat_double &cmo, double *pa, int nel) |
| Form density matrix in pa. | |
| double | ZIndoGInt (double r, double k1, double k2) |
| int | NDOExp (int ia, int l, int method, int ovlp, int &n, HaVec_double &cf, HaVec_double &exp) |
| int | 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) |
Static Public Member Functions | |
| bool | LoadGauCom_IO () |
| Initiate Gaussian Common /IO/. | |
| void | set_max_gauss_mem (int new_max_mem) |
| Set Maximum memory to allocate for Gaussian functions. | |
| int | InitIPack () |
| initialize timer and other objects needed for IPACK | |
Public Attributes | |
| int | m_grid_size |
| bool | load_mo_flag |
| flag to load molecular orbitals from Gaussian Formatted Checkpoint File | |
| integer | max_it_avg |
| Number of SCF iteration with averaging of density matrix. | |
| integer | max_it_noavg |
| Number of SCF iteration without averaging of density matrix. | |
| int | iuhf |
| UHF flag. | |
| double | conv_dm |
| SCF convergence on density matrix. | |
| int | nae_act |
| the number of active alpha electrons | |
| int | nbe_act |
| the number of active beta electrons | |
| int | guess_only |
| compute only guess | |
| int | set_guess_from_mos |
| Set init SCF guess from current MOs. | |
| int | stop_calc_flag |
| flag to stop running calculations | |
| enum HaQCMod:: { ... } | ndo_method |
| method for NDO calculations = 1 CNDO/2) | |
| HaMat_double | ovlp_mat |
| HaMat_double | MO_coef |
| HaVec_double | MOene |
| b_type | gbas |
| WaveFunType | wave_fun_type |
| GauBasisSet | AtBasis |
| Active Gaussian Basis set. | |
| vector< HaLocOrb > | ActiveOrb |
Static Public Attributes | |
| int | int_engine = INT_ENGINE_GAUSS |
| integral engine IPACK, GAUSSIAN if available or Otheres | |
| int | max_gauss_mem = 8000000 |
| Maximum memory to allocate for Gaussian functions. | |
Protected Attributes | |
| HaString | m_bas_name |
| HaString | m_loc_orb_set_id |
| int | charge |
| int | mult |
| double | m_solv_chrg |
| int | m_save_solv_chrg_flag |
Friends | |
| class | HaGaussian |
| class | QChemParDlg |
1.3.6