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gaussshell.h // // gaussshell.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_gaussshell_h #define _chemistry_qc_basis_gaussshell_h #ifdef __GNUC__ #pragma interface #endif #include <iostream> #include <util/state/state.h> #include <math/scmat/vector3.h> #include <util/keyval/keyval.h> namespace sc { class CartesianIter; class SphericalTransformIter; class Integral; class GaussianShell: public SavableState { public: enum PrimitiveType { Normalized, Unnormalized }; enum GaussianType { Cartesian, Pure }; private: int nprim; int ncon; int* l; int* puream; double* exp; double** coef; // contraction coefficients for unnormalized primitives // computed data: int nfunc; int min_am_; int max_am_; int ncart_; int has_pure_; void init_computed_data(); double shell_normalization(int); void convert_coef(); void normalize_shell(); PrimitiveType keyval_init(const Ref<KeyVal>&,int,int); static const char* amtypes; static const char* AMTYPES; int test_monobound(double &r, double &bound) const; public: GaussianShell( int ncn, int nprm, double* e, int* am, int* pure, double** c, PrimitiveType pt = GaussianShell::Normalized); GaussianShell( int ncn, int nprm, double* e, int* am, GaussianType pure, double** c, PrimitiveType pt = GaussianShell::Normalized); GaussianShell(const Ref<KeyVal>&); GaussianShell(StateIn&); GaussianShell(const Ref<KeyVal>&,int pure); ~GaussianShell(); void save_data_state(StateOut&); int nprimitive() const { return nprim; } int ncontraction() const { return ncon; } int nfunction() const { return nfunc; } int max_angular_momentum() const { return max_am_; } int min_angular_momentum() const { return min_am_; } int max_cartesian() const; int am(int con) const { return l[con]; } int max_am() const { return max_am_; } int min_am() const { return min_am_; } char amchar(int con) const { return amtypes[l[con]]; } int nfunction(int con) const; int ncartesian() const { return ncart_; } int ncartesian_with_aminc(int aminc) const; int ncartesian(int con) const { return ((l[con]+2)*(l[con]+1))>>1; } int is_cartesian(int con) const { return !puream[con]; } int is_pure(int con) const { return puream[con]; } int has_pure() const { return has_pure_; } double coefficient_unnorm(int con,int prim) const {return coef[con][prim];} double coefficient_norm(int con,int prim) const; double exponent(int iprim) const { return exp[iprim]; } int values(CartesianIter **, SphericalTransformIter **, const SCVector3& r, double* basis_values); int grad_values(CartesianIter **, SphericalTransformIter **, const SCVector3& R, double* g_values, double* basis_values=0) const; int hessian_values(CartesianIter **, SphericalTransformIter **, const SCVector3& R, double* h_values, double* g_values=0, double* basis_values=0) const; double relative_overlap(const Ref<Integral>&, int con, int func1, int func2) const; double relative_overlap(int con, int a1, int b1, int c1, int a2, int b2, int c2) const; int equiv(const GaussianShell *s); double extent(double threshold) const; double monobound(double r) const; void print(std::ostream& =ExEnv::out0()) const; }; } #endif // Local Variables: // mode: c++ // c-file-style: "CLJ" // End: