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# wfn.h

    00001 //
    00002 // wfn.h
    00003 //
    00004 // Copyright (C) 1996 Limit Point Systems, Inc.
    00005 //
    00006 // Author: Curtis Janssen <cljanss@limitpt.com>
    00007 // Maintainer: LPS
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025 // The U.S. Government is granted a limited license as per AL 91-7.
    00026 //
    00027
    00028 #ifndef _chemistry_qc_wfn_wfn_h
    00029 #define _chemistry_qc_wfn_wfn_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <iostream>
    00036
    00037 #include <util/misc/compute.h>
    00038 #include <math/scmat/matrix.h>
    00039 #include <math/scmat/vector3.h>
    00040 #include <chemistry/molecule/energy.h>
    00041 #include <chemistry/qc/basis/basis.h>
    00042 #include <chemistry/qc/basis/integral.h>
    00043 #include <chemistry/qc/basis/orthog.h>
    00044
    00045 namespace sc {
    00046
    00048 class Wavefunction: public MolecularEnergy {
    00049
    00050     RefSCDimension aodim_;
    00051     RefSCDimension sodim_;
    00052     Ref<SCMatrixKit> basiskit_;
    00053
    00054     ResultRefSymmSCMatrix overlap_;
    00055     ResultRefSymmSCMatrix hcore_;
    00056     ResultRefSCMatrix natural_orbitals_;
    00057     ResultRefDiagSCMatrix natural_density_;
    00058
    00059     double * bs_values;
    00060     double * bsg_values;
    00061
    00062     Ref<GaussianBasisSet> gbs_;
    00063     Ref<Integral> integral_;
    00064
    00065     Ref<GaussianBasisSet> atom_basis_;
    00066     double * atom_basis_coef_;
    00067
    00068     double lindep_tol_;
    00069     OverlapOrthog::OrthogMethod orthog_method_;
    00070     Ref<OverlapOrthog> orthog_;
    00071
    00072     int print_nao_;
    00073     int print_npa_;
    00074
    00075     void init_orthog();
    00076
    00077     void set_up_charge_types(std::vector<int> &q_pc,
    00078                              std::vector<int> &q_cd,
    00079                              std::vector<int> &n_pc,
    00080                              std::vector<int> &n_cd);
    00081
    00082     double nuc_rep_pc_pc(const std::vector<int>&,const std::vector<int>&,bool);
    00083     double nuc_rep_pc_cd(const std::vector<int>&,const std::vector<int>&);
    00084     double nuc_rep_cd_cd(const std::vector<int>&,const std::vector<int>&,bool);
    00085     void scale_atom_basis_coef();
    00086
    00087     void nuc_rep_grad_pc_pc(double **grad,
    00088                             const std::vector<int>&c1,
    00089                             const std::vector<int>&c2,
    00090                             bool uniq);
    00091     void nuc_rep_grad_pc_cd(double **grad,
    00092                             const std::vector<int>&c1,
    00093                             const std::vector<int>&c2);
    00094     void nuc_rep_grad_cd_cd(double **grad,
    00095                             const std::vector<int>&c1,
    00096                             const std::vector<int>&c2,
    00097                             bool uniq);
    00098
    00099   protected:
    00100
    00101     int debug_;
    00102
    00103     double min_orthog_res();
    00104     double max_orthog_res();
    00105
    00106     void copy_orthog_info(const Ref<Wavefunction> &);
    00107
    00108   public:
    00109     Wavefunction(StateIn&);
    00142     Wavefunction(const Ref<KeyVal>&);
    00143     virtual ~Wavefunction();
    00144
    00145     void save_data_state(StateOut&);
    00146
    00147     double density(const SCVector3&);
    00148     double density_gradient(const SCVector3&,double*);
    00149     double natural_orbital(const SCVector3& r, int iorb);
    00150     double natural_orbital_density(const SCVector3& r,
    00151                                    int orb, double* orbval = 0);
    00152     double orbital(const SCVector3& r, int iorb, const RefSCMatrix& orbs);
    00153
    00154     double orbital_density(const SCVector3& r,
    00155                            int iorb,
    00156                            const RefSCMatrix& orbs,
    00157                            double* orbval = 0);
    00158
    00160     double charge();
    00162     virtual int nelectron() = 0;
    00163
    00165     virtual RefSymmSCMatrix density() = 0;
    00167     virtual RefSymmSCMatrix ao_density();
    00169     virtual RefSCMatrix natural_orbitals();
    00171     virtual RefDiagSCMatrix natural_density();
    00172
    00174     virtual int spin_polarized() = 0;
    00175
    00177     virtual RefSymmSCMatrix alpha_density();
    00179     virtual RefSymmSCMatrix beta_density();
    00181     virtual RefSymmSCMatrix alpha_ao_density();
    00183     virtual RefSymmSCMatrix beta_ao_density();
    00184
    00186     virtual RefSCMatrix nao(double *atom_charges=0);
    00187
    00189     virtual RefSymmSCMatrix overlap();
    00191     virtual RefSymmSCMatrix core_hamiltonian();
    00192
    00196     virtual double nuclear_repulsion_energy();
    00201     void nuclear_repulsion_energy_gradient(double *g);
    00206     virtual void nuclear_repulsion_energy_gradient(double **g);
    00207
    00209     RefSCDimension ao_dimension();
    00211     RefSCDimension so_dimension();
    00213     RefSCDimension oso_dimension();
    00215     Ref<SCMatrixKit> basis_matrixkit();
    00217     Ref<Molecule> molecule() const;
    00219     Ref<GaussianBasisSet> basis() const;
    00221     Ref<GaussianBasisSet> atom_basis() const;
    00224     const double *atom_basis_coef() const;
    00226     Ref<Integral> integral();
    00227
    00228     // override symmetry_changed from MolecularEnergy
    00229     void symmetry_changed();
    00230
    00237     RefSCMatrix so_to_orthog_so();
    00238
    00241     RefSCMatrix so_to_orthog_so_inverse();
    00242
    00244     OverlapOrthog::OrthogMethod orthog_method() const;
    00246     void set_orthog_method(const OverlapOrthog::OrthogMethod&);
    00247
    00249     double lindep_tol() const;
    00251     void set_lindep_tol(double);
    00252
    00253     void obsolete();
    00254
    00255     void print(std::ostream& = ExEnv::out0()) const;
    00256 };
    00257
    00258 }
    00259
    00260 #endif
    00261
    00262 // Local Variables:
    00263 // mode: c++
    00264 // c-file-style: "ETS"
    00265 // End: