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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     double lindep_tol_;
00066     OverlapOrthog::OrthogMethod orthog_method_;
00067     Ref<OverlapOrthog> orthog_;
00068 
00069     int print_nao_;
00070     int print_npa_;
00071 
00072     void init_orthog();
00073 
00074   protected:
00075 
00076     int debug_;
00077 
00078     double min_orthog_res();
00079     double max_orthog_res();
00080 
00081     void copy_orthog_info(const Ref<Wavefunction> &);
00082     
00083   public:
00084     Wavefunction(StateIn&);
00117     Wavefunction(const Ref<KeyVal>&);
00118     virtual ~Wavefunction();
00119 
00120     void save_data_state(StateOut&);
00121 
00122     double density(const SCVector3&);
00123     double density_gradient(const SCVector3&,double*);
00124     double natural_orbital(const SCVector3& r, int iorb);
00125     double natural_orbital_density(const SCVector3& r,
00126                                    int orb, double* orbval = 0);
00127     double orbital(const SCVector3& r, int iorb, const RefSCMatrix& orbs);
00128 
00129     double orbital_density(const SCVector3& r,
00130                            int iorb,
00131                            const RefSCMatrix& orbs,
00132                            double* orbval = 0);
00133 
00135     double charge();
00137     virtual int nelectron() = 0;
00138 
00140     virtual RefSymmSCMatrix density() = 0;
00142     virtual RefSymmSCMatrix ao_density();
00144     virtual RefSCMatrix natural_orbitals();
00146     virtual RefDiagSCMatrix natural_density();
00147 
00149     virtual int spin_polarized() = 0;
00150 
00152     virtual RefSymmSCMatrix alpha_density();
00154     virtual RefSymmSCMatrix beta_density();
00156     virtual RefSymmSCMatrix alpha_ao_density();
00158     virtual RefSymmSCMatrix beta_ao_density();
00159 
00161     virtual RefSCMatrix nao(double *atom_charges=0);
00162 
00164     virtual RefSymmSCMatrix overlap();
00166     virtual RefSymmSCMatrix core_hamiltonian();
00167 
00169     RefSCDimension ao_dimension();
00171     RefSCDimension so_dimension();
00173     RefSCDimension oso_dimension();
00175     Ref<SCMatrixKit> basis_matrixkit();
00177     Ref<GaussianBasisSet> basis() const;
00179     Ref<Integral> integral();
00180 
00181     // override symmetry_changed from MolecularEnergy
00182     void symmetry_changed();
00183 
00190     RefSCMatrix so_to_orthog_so();
00191 
00194     RefSCMatrix so_to_orthog_so_inverse();
00195 
00197     OverlapOrthog::OrthogMethod orthog_method() const;
00198 
00200     double lindep_tol() const;
00201 
00202     void obsolete();
00203 
00204     void print(std::ostream& = ExEnv::out0()) const;
00205 };
00206 
00207 }
00208 
00209 #endif
00210 
00211 // Local Variables:
00212 // mode: c++
00213 // c-file-style: "ETS"
00214 // End:

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