src/lib/chemistry/qc/basis/gaussbas.h

//
// gaussbas.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_gaussbas_h
#define _chemistry_qc_basis_gaussbas_h

#ifdef __GNUC__
#pragma interface
#endif

#include <vector>
#include <iostream>

#include <util/state/state.h>
#include <util/keyval/keyval.h>
#include <math/scmat/matrix.h>
#include <math/scmat/vector3.h>
#include <chemistry/molecule/molecule.h>

namespace sc {

class GaussianShell;
class BasisFileSet;
class Integral;

class CartesianIter;
class SphericalTransformIter;

class GaussianBasisSet: virtual public SavableState
{
  private:
    friend class GaussianBasisSetSum;
    
    // nonnull if keyword "name" was provided
    std::string name_;
    // same as name_ if name_!=0, else something else
    std::string label_;
    GaussianShell** shell_;
    std::vector<int> shell_to_function_;
    std::vector<int> function_to_shell_;

    Ref<Molecule> molecule_;

    Ref<SCMatrixKit> matrixkit_;
    Ref<SCMatrixKit> so_matrixkit_;
    RefSCDimension basisdim_;

    int ncenter_;

    std::vector<int> shell_to_center_;
    std::vector<int> shell_to_primitive_;
    std::vector<int> center_to_shell_;
    std::vector<int> center_to_nshell_;
    std::vector<int> center_to_nbasis_;

    int nshell_;
    int nbasis_;
    int nprim_;
    bool has_pure_;

    GaussianBasisSet(const char* name, const char* label, const Ref<Molecule>& molecule,
                     const Ref<SCMatrixKit>& matrixkit,
                     const RefSCDimension& basisdim,
                     const int ncenter, const int nshell,
                     GaussianShell** shell,
                     const std::vector<int>& center_to_nshell);

    // Counts shells in this basis for this chemical element
    int count_shells_(Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname, BasisFileSet& bases,
                      int havepure, int pure, bool missing_ok);
    // Constructs this basis
    void get_shells_(int& ishell, Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname, BasisFileSet& bases,
                     int havepure, int pure, bool missing_ok);
    // Counts shells in an even-tempered primitive basis
    int count_even_temp_shells_(Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname,
                                int havepure, int pure);
    // Constructs an even-tempered primitive basis
    void get_even_temp_shells_(int& ishell, Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname,
                               int havepure, int pure);
    // Constructs basis set specified as an array of shells
    void recursively_get_shell(int&,Ref<KeyVal>&,
                               const char*,const char*,BasisFileSet&,
                               int,int,int,bool missing_ok);

    void init(Ref<Molecule>&,Ref<KeyVal>&,
              BasisFileSet&,
              int have_userkeyval,
              int pure);
    void init2(int skip_ghosts=0,bool include_q=0);
    
  protected:
    GaussianBasisSet();
    GaussianBasisSet(const GaussianBasisSet&);
    virtual void set_matrixkit(const Ref<SCMatrixKit>&);

    void init(char *name,
              char *label,
              const Ref<Molecule> &molecule,
              const Ref<SCMatrixKit> &matrixkit,
              const Ref<SCMatrixKit> &so_matrixkit,
              GaussianShell **shell,
              const std::vector<int> shell_to_center);
    
  public:
    class ValueData {
      protected:
        CartesianIter **civec_;
        SphericalTransformIter **sivec_;
        int maxam_;
      public:
        ValueData(const Ref<GaussianBasisSet> &, const Ref<Integral> &);
        ~ValueData();
        CartesianIter **civec() { return civec_; }
        SphericalTransformIter **sivec() { return sivec_; }
    };

    enum UnitType {Unit};

    GaussianBasisSet(const Ref<KeyVal>&);
    GaussianBasisSet(UnitType);
    GaussianBasisSet(StateIn&);
    virtual ~GaussianBasisSet();

    Ref<GaussianBasisSet> operator+(const Ref<GaussianBasisSet>& B);

    void save_data_state(StateOut&);

    const char* name() const { return name_.c_str(); }
    const char* label() const { if (!name_.empty()) return name_.c_str(); else return label_.c_str(); }

    Ref<Molecule> molecule() const { return molecule_; }
    Ref<SCMatrixKit> matrixkit() { return matrixkit_; }
    Ref<SCMatrixKit> so_matrixkit() { return so_matrixkit_; }
    RefSCDimension basisdim() { return basisdim_; }

    int ncenter() const;
    int nshell() const { return nshell_; }
    int nshell_on_center(int icenter) const;
    int shell_on_center(int icenter, int shell) const;
    int shell_to_center(int ishell) const { return shell_to_center_[ishell]; }
    int shell_to_primitive(int ishell) const {return shell_to_primitive_[ishell]; }
    int nbasis() const { return nbasis_; }
    int nbasis_on_center(int icenter) const;
    int nprimitive() const { return nprim_; }
    int has_pure() const { return has_pure_; }

    int max_nfunction_in_shell() const;
    int max_ncartesian_in_shell(int aminc=0) const;
    int max_nprimitive_in_shell() const;
    int max_angular_momentum() const;
    int max_ncontraction() const;
    int max_am_for_contraction(int con) const;
    int max_cartesian() const;

    int shell_to_function(int i) const { return shell_to_function_[i]; }
    int function_to_shell(int i) const;

    const GaussianShell& operator()(int i) const { return *shell_[i]; }
    GaussianShell& operator()(int i) { return *shell_[i]; }
    const GaussianShell& operator[](int i) const { return *shell_[i]; }
    GaussianShell& operator[](int i) { return *shell_[i]; }
    const GaussianShell& shell(int i) const { return *shell_[i]; }
    GaussianShell& shell(int i) { return *shell_[i]; }

    const GaussianShell& operator()(int icenter,int ishell) const;
    GaussianShell& operator()(int icenter,int ishell);
    const GaussianShell& shell(int i,int j) const { return operator()(i,j); }
    GaussianShell& shell(int i,int j) { return operator()(i,j); }

    double r(int icenter,int xyz) const;
    
    int values(const SCVector3& r, ValueData *, double* basis_values) const;
    int grad_values(const SCVector3& r, ValueData *,
                    double*g_values,double* basis_values=0) const;
    int hessian_values(const SCVector3& r, ValueData *, double *h_values,
                       double*g_values=0,double* basis_values=0) const;
    int shell_values(const SCVector3& r, int sh,
                     ValueData *, double* basis_values) const;
    int grad_shell_values(const SCVector3& r, int sh,
                          ValueData *,
                          double*g_values, double* basis_values=0) const;
    int hessian_shell_values(const SCVector3& r, int sh,
                       ValueData *, double *h_values,
                       double*g_values=0,double* basis_values=0) const;

    int equiv(const Ref<GaussianBasisSet> &b);

    void print_brief(std::ostream& =ExEnv::out0()) const;
    void print(std::ostream& =ExEnv::out0()) const;
};

Ref<GaussianBasisSet>
operator+(const Ref<GaussianBasisSet>& A, const Ref<GaussianBasisSet>& B);

int 
ishell_on_center(int icenter, const Ref<GaussianBasisSet>& bs,
                     const GaussianShell& A);

class GaussianBasisSetSum : virtual public SavableState {
  public:
    GaussianBasisSetSum(const Ref<GaussianBasisSet>& bs1,
                        const Ref<GaussianBasisSet>& bs2);
    GaussianBasisSetSum(StateIn&);
    virtual ~GaussianBasisSetSum();
    
    void save_data_state(StateOut&);

    const Ref<GaussianBasisSet>& bs1() const;
    const Ref<GaussianBasisSet>& bs2() const;
    const Ref<GaussianBasisSet>& bs12() const;
    
    
    int shell_to_basis(int s) const;
    int function_to_basis(int f) const;
    int shell12_to_shell(int s12) const;
    int function12_to_function(int f12) const;
    int nfblock() const;
    int fblock_to_function(int b) const;
    int fblock_size(int b) const;
    
  private:
    Ref<GaussianBasisSet> bs1_;
    Ref<GaussianBasisSet> bs2_;
    Ref<GaussianBasisSet> bs12_;
    
    // maps
    std::vector<int> shell_to_basis_;
    std::vector<int> function_to_basis_;
    std::vector<int> shell12_to_shell_;
    std::vector<int> function12_to_function_;
    std::vector<int> fblock_to_function_;
    std::vector<int> fblock_size_;
    
    void sum(const Ref<GaussianBasisSet>& A,
             const Ref<GaussianBasisSet>& B);
    
};

Ref<GaussianBasisSet>
operator+(const Ref<GaussianBasisSet>& A, const Ref<GaussianBasisSet>& B);

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:

---