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sobasis.h // // sobasis.h --- definition of the Integral class // // Copyright (C) 1998 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_sobasis_h #define _chemistry_qc_basis_sobasis_h #ifdef __GNUC__ #pragma interface #endif #include <chemistry/qc/basis/basis.h> namespace sc { class SOTransformFunction { public: double coef; int aofunc; int sofunc; int irrep; }; class SOTransformShell { public: int aoshell; int nfunc; SOTransformFunction *func; SOTransformShell(); ~SOTransformShell(); void add_func(int irrep, double coef, int aofunc, int sofunc); }; class SOTransform { public: int naoshell_allocated; int naoshell; SOTransformShell *aoshell; SOTransform(); ~SOTransform(); void set_naoshell(int n); void add_transform(int aoshell, int irrep, double coef, int aofunc, int sofunc); }; class SOBasis : public RefCount { protected: Ref<GaussianBasisSet> basis_; int nshell_; int nirrep_; int *ncomp_; int **nfunc_; int *naofunc_; int **funcoff_; int *nfunc_in_irrep_; int *func_; int *irrep_; int *func_within_irrep_; SOTransform *trans_; public: SOBasis(const Ref<GaussianBasisSet> &, const Ref<Integral>&); ~SOBasis(); int nshell() const { return nshell_; } int nirrep() const { return nirrep_; } int ncomponent(int iirrep) const { return ncomp_[iirrep]; } int nfunction_in_irrep(int irrep) const { return nfunc_in_irrep_[irrep]; } int function_offset_for_irrep(int irrep) const; int nfunction(int ishell) const; int naofunction(int ishell) const { return naofunc_[ishell]; } int nfunction(int ishell, int iirrep) const; int max_nfunction_in_shell() const; int function_offset_within_shell(int ishell, int iirrep) const; int function(int ishell); int irrep(int ishell, int ifunc) const; int function_within_irrep(int ishell, int ifunc) const; const SOTransform &trans(int i) const { return trans_[i]; } void print(std::ostream &o=ExEnv::out0()) const; }; inline int SOBasis::function(int ishell) { return func_[ishell]; } inline int SOBasis::irrep(int ishell, int ifunc) const { return irrep_[func_[ishell]+ifunc]; } inline int SOBasis::function_offset_for_irrep(int irrep) const { int r = 0; for (int i=0; i<irrep; i++) { r += nfunc_in_irrep_[i]; } return r; } inline int SOBasis::function_within_irrep(int ishell, int ifunc) const { return func_within_irrep_[func_[ishell]+ifunc]; } inline int SOBasis::nfunction(int ishell, int iirrep) const { return nfunc_[ishell][iirrep]; } inline int SOBasis::function_offset_within_shell(int ishell, int iirrep) const { return funcoff_[ishell][iirrep]; } } #endif // Local Variables: // mode: c++ // c-file-style: "CLJ" // End: