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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
    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: