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tform.h

00001 // 00002 // tform.h 00003 // 00004 // Copyright (C) 2001 Edward Valeev 00005 // 00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu> 00007 // Maintainer: EV 00008 // 00009 // This file is part of the SC Toolkit. 00010 // 00011 // The SC Toolkit is free software; you can redistribute it and/or modify 00012 // it under the terms of the GNU Library General Public License as published by 00013 // the Free Software Foundation; either version 2, or (at your option) 00014 // any later version. 00015 // 00016 // The SC Toolkit is distributed in the hope that it will be useful, 00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of 00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00019 // GNU Library General Public License for more details. 00020 // 00021 // You should have received a copy of the GNU Library General Public License 00022 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to 00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. 00024 // 00025 // The U.S. Government is granted a limited license as per AL 91-7. 00026 // 00027 00028 #if defined(__GNUC__) 00029 #pragma interface 00030 #endif 00031 00032 #ifndef _chemistry_qc_cints_tform_h 00033 #define _chemistry_qc_cints_tform_h 00034 00035 #include <chemistry/qc/basis/gaussshell.h> 00036 #include <chemistry/qc/basis/transform.h> 00037 #include <chemistry/qc/cints/macros.h> 00038 00039 namespace sc { 00040 00041 class Integral; 00042 00043 class SphericalTransformComponentCints : public SphericalTransformComponent { 00044 public: 00045 void init(int a, int b, int c, double coef, int pureindex) { 00046 a_ = a; 00047 b_ = b; 00048 c_ = c; 00049 // Modify the coefficient here to conform the normalization 00050 // convention of cints 00051 coef_ = coef; 00052 00053 pureindex_ = pureindex; 00054 cartindex_ = INT_CARTINDEX(a+b+c,a,b); 00055 } 00056 }; 00057 00058 class SphericalTransformCints : public SphericalTransform { 00059 public: 00060 SphericalTransformCints(int l, int subl=-1):SphericalTransform(l,subl) { 00061 init(); 00062 } 00063 00064 SphericalTransformComponent * new_components() { 00065 return new SphericalTransformComponentCints[n_+1]; 00066 } 00067 }; 00068 00069 class ISphericalTransformCints : public ISphericalTransform { 00070 public: 00071 ISphericalTransformCints(int l, int subl=-1):ISphericalTransform(l,subl) { 00072 init(); 00073 } 00074 00075 SphericalTransformComponent * new_components() { 00076 return new SphericalTransformComponentCints[n_+1]; 00077 } 00078 }; 00079 00080 } 00081 00082 #endif 00083 00084 // Local Variables: 00085 // mode: c++ 00086 // c-file-style: "CLJ" 00087 // End:

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