MPQC
2.3.1
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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: