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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 <iostream> #include <util/state/state.h> #include <util/state/array.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: public SavableState { private: char* name_; GaussianShell** shell_; Arrayint shell_to_function_; Arrayint function_to_shell_; Ref<Molecule> molecule_; Ref<SCMatrixKit> matrixkit_; Ref<SCMatrixKit> so_matrixkit_; RefSCDimension basisdim_; int ncenter_; SSBArrayint shell_to_center_; SSBArrayint center_to_shell_; SSBArrayint center_to_nshell_; SSBArrayint center_to_nbasis_; int nshell_; int nbasis_; int nprim_; void recursively_get_shell(int&,Ref<KeyVal>&, const char*,const char*,BasisFileSet&, int,int,int); void init(Ref<Molecule>&,Ref<KeyVal>&, BasisFileSet&, int have_userkeyval, int pure); void init2(int skip_ghosts=0); protected: GaussianBasisSet(const GaussianBasisSet&); virtual void set_matrixkit(const Ref<SCMatrixKit>&); 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_; } }; GaussianBasisSet(const Ref<KeyVal>&); GaussianBasisSet(StateIn&); virtual ~GaussianBasisSet(); void save_data_state(StateOut&); const char* name() const { return name_; } 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 nbasis() const { return nbasis_; } int nbasis_on_center(int icenter) const; int nprimitive() const { return nprim_; } int max_nfunction_in_shell() const; int max_ncartesian_in_shell(int aminc=0) 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; }; } #endif // Local Variables: // mode: c++ // c-file-style: "CLJ" // End: