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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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