// // tform.h // // Copyright (C) 2001 Edward Valeev // // Author: Edward Valeev // Maintainer: EV // // 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. // #if defined(__GNUC__) #pragma interface #endif #ifndef _chemistry_qc_cints_tform_h #define _chemistry_qc_cints_tform_h #include #include #include namespace sc { class Integral; class SphericalTransformComponentCints : public SphericalTransformComponent { public: void init(int a, int b, int c, double coef, int pureindex) { a_ = a; b_ = b; c_ = c; // Modify the coefficient here to conform the normalization // convention of cints coef_ = coef; pureindex_ = pureindex; cartindex_ = INT_CARTINDEX(a+b+c,a,b); } }; class SphericalTransformCints : public SphericalTransform { public: SphericalTransformCints(int l, int subl=-1):SphericalTransform(l,subl) { init(); } SphericalTransformComponent * new_components() { return new SphericalTransformComponentCints[n_+1]; } }; class ISphericalTransformCints : public ISphericalTransform { public: ISphericalTransformCints(int l, int subl=-1):ISphericalTransform(l,subl) { init(); } SphericalTransformComponent * new_components() { return new SphericalTransformComponentCints[n_+1]; } }; } #endif // Local Variables: // mode: c++ // c-file-style: "CLJ" // End: