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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 <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
    00114 class GaussianBasisSet: public SavableState
    00115 {
    00116   private:
    00117     char* name_;
    00118     GaussianShell** shell_;
    00119     std::vector<int> shell_to_function_;
    00120     std::vector<int> 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
    00130     std::vector<int> shell_to_center_;
    00131     std::vector<int> shell_to_primitive_;
    00132     std::vector<int> center_to_shell_;
    00133     std::vector<int> center_to_nshell_;
    00134     std::vector<int> center_to_nbasis_;
    00135
    00136     int nshell_;
    00137     int nbasis_;
    00138     int nprim_;
    00139
    00140     void recursively_get_shell(int&,Ref<KeyVal>&,
    00141                                const char*,const char*,BasisFileSet&,
    00142                                int,int,int);
    00143
    00144     void init(Ref<Molecule>&,Ref<KeyVal>&,
    00145               BasisFileSet&,
    00146               int have_userkeyval,
    00147               int pure);
    00148     void init2(int skip_ghosts=0);
    00149
    00150   protected:
    00151     GaussianBasisSet(const GaussianBasisSet&);
    00152     virtual void set_matrixkit(const Ref<SCMatrixKit>&);
    00153
    00154   public:
    00156     class ValueData {
    00157       protected:
    00158         CartesianIter **civec_;
    00159         SphericalTransformIter **sivec_;
    00160         int maxam_;
    00161       public:
    00162         ValueData(const Ref<GaussianBasisSet> &, const Ref<Integral> &);
    00163         ~ValueData();
    00164         CartesianIter **civec() { return civec_; }
    00165         SphericalTransformIter **sivec() { return sivec_; }
    00166     };
    00167
    00278     GaussianBasisSet(const Ref<KeyVal>&);
    00279     GaussianBasisSet(StateIn&);
    00280     virtual ~GaussianBasisSet();
    00281
    00282     void save_data_state(StateOut&);
    00283
    00285     const char* name() const { return name_; }
    00286
    00288     Ref<Molecule> molecule() const { return molecule_; }
    00290     Ref<SCMatrixKit> matrixkit() { return matrixkit_; }
    00292     Ref<SCMatrixKit> so_matrixkit() { return so_matrixkit_; }
    00294     RefSCDimension basisdim() { return basisdim_; }
    00295
    00297     int ncenter() const;
    00299     int nshell() const { return nshell_; }
    00301     int nshell_on_center(int icenter) const;
    00304     int shell_on_center(int icenter, int shell) const;
    00306     int shell_to_center(int ishell) const { return shell_to_center_[ishell]; }
    00308     int shell_to_primitive(int ishell) const {return shell_to_primitive_[ishell]; }
    00310     int nbasis() const { return nbasis_; }
    00312     int nbasis_on_center(int icenter) const;
    00314     int nprimitive() const { return nprim_; }
    00315
    00317     int max_nfunction_in_shell() const;
    00320     int max_ncartesian_in_shell(int aminc=0) const;
    00322     int max_nprimitive_in_shell() const;
    00324     int max_angular_momentum() const;
    00326     int max_ncontraction() const;
    00329     int max_am_for_contraction(int con) const;
    00331     int max_cartesian() const;
    00332
    00334     int shell_to_function(int i) const { return shell_to_function_[i]; }
    00336     int function_to_shell(int i) const;
    00337
    00339     const GaussianShell& operator()(int i) const { return *shell_[i]; }
    00341     GaussianShell& operator()(int i) { return *shell_[i]; }
    00343     const GaussianShell& operator[](int i) const { return *shell_[i]; }
    00345     GaussianShell& operator[](int i) { return *shell_[i]; }
    00347     const GaussianShell& shell(int i) const { return *shell_[i]; }
    00349     GaussianShell& shell(int i) { return *shell_[i]; }
    00350
    00352     const GaussianShell& operator()(int icenter,int ishell) const;
    00354     GaussianShell& operator()(int icenter,int ishell);
    00356     const GaussianShell& shell(int i,int j) const { return operator()(i,j); }
    00358     GaussianShell& shell(int i,int j) { return operator()(i,j); }
    00359
    00362     double r(int icenter,int xyz) const;
    00363
    00366     int values(const SCVector3& r, ValueData *, double* basis_values) const;
    00371     int grad_values(const SCVector3& r, ValueData *,
    00372                     double*g_values,double* basis_values=0) const;
    00377     int hessian_values(const SCVector3& r, ValueData *, double *h_values,
    00378                        double*g_values=0,double* basis_values=0) const;
    00381     int shell_values(const SCVector3& r, int sh,
    00382                      ValueData *, double* basis_values) const;
    00386     int grad_shell_values(const SCVector3& r, int sh,
    00387                           ValueData *,
    00388                           double*g_values, double* basis_values=0) const;
    00392     int hessian_shell_values(const SCVector3& r, int sh,
    00393                        ValueData *, double *h_values,
    00394                        double*g_values=0,double* basis_values=0) const;
    00395
    00397     int equiv(const Ref<GaussianBasisSet> &b);
    00398
    00400     void print_brief(std::ostream& =ExEnv::out0()) const;
    00402     void print(std::ostream& =ExEnv::out0()) const;
    00403 };
    00404
    00405 }
    00406
    00407 #endif
    00408
    00409 // Local Variables:
    00410 // mode: c++
    00411 // c-file-style: "CLJ"
    00412 // End: