gaussbas.h

00001 //
00002 // gaussbas.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_basis_gaussbas_h
00029 #define _chemistry_qc_basis_gaussbas_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <vector>
00036 #include <iostream>
00037 
00038 #include <util/state/state.h>
00039 #include <util/keyval/keyval.h>
00040 #include <math/scmat/matrix.h>
00041 #include <math/scmat/vector3.h>
00042 #include <chemistry/molecule/molecule.h>
00043 
00044 namespace sc {
00045 
00046 class GaussianShell;
00047 class BasisFileSet;
00048 class Integral;
00049 
00050 class CartesianIter;
00051 class SphericalTransformIter;
00052 
00145 class GaussianBasisSet: public SavableState
00146 {
00147   private:
00148     // nonnull if keyword "name" was provided
00149     char* name_;
00150     // same as name_ if name_!=0, else something else
00151     char* label_;
00152     GaussianShell** shell_;
00153     std::vector<int> shell_to_function_;
00154     std::vector<int> function_to_shell_;
00155 
00156     Ref<Molecule> molecule_;
00157 
00158     Ref<SCMatrixKit> matrixkit_;
00159     Ref<SCMatrixKit> so_matrixkit_;
00160     RefSCDimension basisdim_;
00161 
00162     int ncenter_;
00163 
00164     std::vector<int> shell_to_center_;
00165     std::vector<int> shell_to_primitive_;
00166     std::vector<int> center_to_shell_;
00167     std::vector<int> center_to_nshell_;
00168     std::vector<int> center_to_nbasis_;
00169 
00170     int nshell_;
00171     int nbasis_;
00172     int nprim_;
00173     bool has_pure_;
00174 
00175     GaussianBasisSet(const char* name, const char* label, const Ref<Molecule>& molecule,
00176                      const Ref<SCMatrixKit>& matrixkit,
00177                      const RefSCDimension& basisdim,
00178                      const int ncenter, const int nshell,
00179                      GaussianShell** shell,
00180                      const std::vector<int>& center_to_nshell);
00181 
00182     // Counts shells in this basis for this chemical element
00183     int count_shells_(Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname, BasisFileSet& bases,
00184                       int havepure, int pure, bool missing_ok);
00185     // Constructs this basis
00186     void get_shells_(int& ishell, Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname, BasisFileSet& bases,
00187                      int havepure, int pure, bool missing_ok);
00188     // Counts shells in an even-tempered primitive basis
00189     int count_even_temp_shells_(Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname,
00190                                 int havepure, int pure);
00191     // Constructs an even-tempered primitive basis
00192     void get_even_temp_shells_(int& ishell, Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname,
00193                                int havepure, int pure);
00194     // Constructs basis set specified as an array of shells
00195     void recursively_get_shell(int&,Ref<KeyVal>&,
00196                                const char*,const char*,BasisFileSet&,
00197                                int,int,int,bool missing_ok);
00198 
00199     void init(Ref<Molecule>&,Ref<KeyVal>&,
00200               BasisFileSet&,
00201               int have_userkeyval,
00202               int pure);
00203     void init2(int skip_ghosts=0,bool include_q=0);
00204     
00205   protected:
00206     GaussianBasisSet(const GaussianBasisSet&);
00207     virtual void set_matrixkit(const Ref<SCMatrixKit>&);
00208     
00209   public:
00211     class ValueData {
00212       protected:
00213         CartesianIter **civec_;
00214         SphericalTransformIter **sivec_;
00215         int maxam_;
00216       public:
00217         ValueData(const Ref<GaussianBasisSet> &, const Ref<Integral> &);
00218         ~ValueData();
00219         CartesianIter **civec() { return civec_; }
00220         SphericalTransformIter **sivec() { return sivec_; }
00221     };
00222 
00224     enum UnitType {Unit};
00225 
00381     GaussianBasisSet(const Ref<KeyVal>&);
00386     GaussianBasisSet(UnitType);
00387     GaussianBasisSet(StateIn&);
00388     virtual ~GaussianBasisSet();
00389 
00394     Ref<GaussianBasisSet> operator+(const Ref<GaussianBasisSet>& B);
00395 
00396     void save_data_state(StateOut&);
00397 
00399     const char* name() const { return name_; }
00403     const char* label() const { if (name()) { return name(); } else { return label_; } }
00404 
00406     Ref<Molecule> molecule() const { return molecule_; }
00408     Ref<SCMatrixKit> matrixkit() { return matrixkit_; }
00410     Ref<SCMatrixKit> so_matrixkit() { return so_matrixkit_; }
00412     RefSCDimension basisdim() { return basisdim_; }
00413 
00415     int ncenter() const;
00417     int nshell() const { return nshell_; }
00419     int nshell_on_center(int icenter) const;
00422     int shell_on_center(int icenter, int shell) const;
00424     int shell_to_center(int ishell) const { return shell_to_center_[ishell]; }
00426     int shell_to_primitive(int ishell) const {return shell_to_primitive_[ishell]; }
00428     int nbasis() const { return nbasis_; }
00430     int nbasis_on_center(int icenter) const;
00432     int nprimitive() const { return nprim_; }
00434     int has_pure() const { return has_pure_; }
00435 
00437     int max_nfunction_in_shell() const;
00440     int max_ncartesian_in_shell(int aminc=0) const;
00442     int max_nprimitive_in_shell() const;
00444     int max_angular_momentum() const;
00446     int max_ncontraction() const;
00449     int max_am_for_contraction(int con) const;
00451     int max_cartesian() const;
00452 
00454     int shell_to_function(int i) const { return shell_to_function_[i]; }
00456     int function_to_shell(int i) const;
00457 
00459     const GaussianShell& operator()(int i) const { return *shell_[i]; }
00461     GaussianShell& operator()(int i) { return *shell_[i]; }
00463     const GaussianShell& operator[](int i) const { return *shell_[i]; }
00465     GaussianShell& operator[](int i) { return *shell_[i]; }
00467     const GaussianShell& shell(int i) const { return *shell_[i]; }
00469     GaussianShell& shell(int i) { return *shell_[i]; }
00470 
00472     const GaussianShell& operator()(int icenter,int ishell) const;
00474     GaussianShell& operator()(int icenter,int ishell);
00476     const GaussianShell& shell(int i,int j) const { return operator()(i,j); }
00478     GaussianShell& shell(int i,int j) { return operator()(i,j); }
00479 
00482     double r(int icenter,int xyz) const;
00483     
00486     int values(const SCVector3& r, ValueData *, double* basis_values) const;
00491     int grad_values(const SCVector3& r, ValueData *,
00492                     double*g_values,double* basis_values=0) const;
00497     int hessian_values(const SCVector3& r, ValueData *, double *h_values,
00498                        double*g_values=0,double* basis_values=0) const;
00501     int shell_values(const SCVector3& r, int sh,
00502                      ValueData *, double* basis_values) const;
00506     int grad_shell_values(const SCVector3& r, int sh,
00507                           ValueData *,
00508                           double*g_values, double* basis_values=0) const;
00512     int hessian_shell_values(const SCVector3& r, int sh,
00513                        ValueData *, double *h_values,
00514                        double*g_values=0,double* basis_values=0) const;
00515 
00517     int equiv(const Ref<GaussianBasisSet> &b);
00518 
00520     void print_brief(std::ostream& =ExEnv::out0()) const;
00522     void print(std::ostream& =ExEnv::out0()) const;
00523 };
00524 
00525 }
00526 
00527 #endif
00528 
00529 // Local Variables:
00530 // mode: c++
00531 // c-file-style: "CLJ"
00532 // End:

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