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# 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 <iostream>
    00036
    00037 #include <util/state/state.h>
    00038 #include <util/state/array.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
    00114 class GaussianBasisSet: public SavableState
    00115 {
    00116   private:
    00117     char* name_;
    00118     GaussianShell** shell_;
    00119     Arrayint shell_to_function_;
    00120     Arrayint function_to_shell_;
    00121
    00122     Ref<Molecule> molecule_;
    00123
    00124     Ref<SCMatrixKit> matrixkit_;
    00125     Ref<SCMatrixKit> so_matrixkit_;
    00126     RefSCDimension basisdim_;
    00127
    00128     int ncenter_;
    00129     SSBArrayint shell_to_center_;
    00130     SSBArrayint center_to_shell_;
    00131     SSBArrayint center_to_nshell_;
    00132     SSBArrayint center_to_nbasis_;
    00133
    00134     int nshell_;
    00135     int nbasis_;
    00136     int nprim_;
    00137
    00138     void recursively_get_shell(int&,Ref<KeyVal>&,
    00139                                const char*,const char*,BasisFileSet&,
    00140                                int,int,int);
    00141
    00142     void init(Ref<Molecule>&,Ref<KeyVal>&,
    00143               BasisFileSet&,
    00144               int have_userkeyval,
    00145               int pure);
    00146     void init2(int skip_ghosts=0);
    00147
    00148   protected:
    00149     GaussianBasisSet(const GaussianBasisSet&);
    00150     virtual void set_matrixkit(const Ref<SCMatrixKit>&);
    00151
    00152   public:
    00154     class ValueData {
    00155       protected:
    00156         CartesianIter **civec_;
    00157         SphericalTransformIter **sivec_;
    00158         int maxam_;
    00159       public:
    00160         ValueData(const Ref<GaussianBasisSet> &, const Ref<Integral> &);
    00161         ~ValueData();
    00162         CartesianIter **civec() { return civec_; }
    00163         SphericalTransformIter **sivec() { return sivec_; }
    00164     };
    00165
    00276     GaussianBasisSet(const Ref<KeyVal>&);
    00277     GaussianBasisSet(StateIn&);
    00278     virtual ~GaussianBasisSet();
    00279
    00280     void save_data_state(StateOut&);
    00281
    00283     const char* name() const { return name_; }
    00284
    00286     Ref<Molecule> molecule() const { return molecule_; }
    00288     Ref<SCMatrixKit> matrixkit() { return matrixkit_; }
    00290     Ref<SCMatrixKit> so_matrixkit() { return so_matrixkit_; }
    00292     RefSCDimension basisdim() { return basisdim_; }
    00293
    00295     int ncenter() const;
    00297     int nshell() const { return nshell_; }
    00299     int nshell_on_center(int icenter) const;
    00302     int shell_on_center(int icenter, int shell) const;
    00304     int shell_to_center(int ishell) const { return shell_to_center_(ishell); }
    00306     int nbasis() const { return nbasis_; }
    00308     int nbasis_on_center(int icenter) const;
    00310     int nprimitive() const { return nprim_; }
    00311
    00313     int max_nfunction_in_shell() const;
    00316     int max_ncartesian_in_shell(int aminc=0) const;
    00318     int max_angular_momentum() const;
    00320     int max_ncontraction() const;
    00323     int max_am_for_contraction(int con) const;
    00325     int max_cartesian() const;
    00326
    00328     int shell_to_function(int i) const { return shell_to_function_(i); }
    00330     int function_to_shell(int i) const;
    00331
    00333     const GaussianShell& operator()(int i) const { return *shell_[i]; }
    00335     GaussianShell& operator()(int i) { return *shell_[i]; }
    00337     const GaussianShell& operator[](int i) const { return *shell_[i]; }
    00339     GaussianShell& operator[](int i) { return *shell_[i]; }
    00341     const GaussianShell& shell(int i) const { return *shell_[i]; }
    00343     GaussianShell& shell(int i) { return *shell_[i]; }
    00344
    00346     const GaussianShell& operator()(int icenter,int ishell) const;
    00348     GaussianShell& operator()(int icenter,int ishell);
    00350     const GaussianShell& shell(int i,int j) const { return operator()(i,j); }
    00352     GaussianShell& shell(int i,int j) { return operator()(i,j); }
    00353
    00356     double r(int icenter,int xyz) const;
    00357
    00360     int values(const SCVector3& r, ValueData *, double* basis_values) const;
    00365     int grad_values(const SCVector3& r, ValueData *,
    00366                     double*g_values,double* basis_values=0) const;
    00371     int hessian_values(const SCVector3& r, ValueData *, double *h_values,
    00372                        double*g_values=0,double* basis_values=0) const;
    00375     int shell_values(const SCVector3& r, int sh,
    00376                      ValueData *, double* basis_values) const;
    00380     int grad_shell_values(const SCVector3& r, int sh,
    00381                           ValueData *,
    00382                           double*g_values, double* basis_values=0) const;
    00386     int hessian_shell_values(const SCVector3& r, int sh,
    00387                        ValueData *, double *h_values,
    00388                        double*g_values=0,double* basis_values=0) const;
    00389
    00391     int equiv(const Ref<GaussianBasisSet> &b);
    00392
    00394     void print_brief(std::ostream& =ExEnv::out0()) const;
    00396     void print(std::ostream& =ExEnv::out0()) const;
    00397 };
    00398
    00399 }
    00400
    00401 #endif
    00402
    00403 // Local Variables:
    00404 // mode: c++
    00405 // c-file-style: "CLJ"
    00406 // End: