MPQC 2.3.1
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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 #ifndef _chemistry_qc_cints_tform_h 00029 #define _chemistry_qc_cints_tform_h 00030 00031 #include <chemistry/qc/basis/gaussshell.h> 00032 #include <chemistry/qc/basis/transform.h> 00033 #include <chemistry/qc/intcca/macros.h> 00034 00035 namespace sc { 00036 00037 class Integral; 00038 00039 class SphericalTransformComponentCCA : public SphericalTransformComponent { 00040 public: 00041 void init(int a, int b, int c, double coef, int pureindex) { 00042 a_ = a; 00043 b_ = b; 00044 c_ = c; 00045 // Modify the coefficient here to conform the normalization 00046 // convention of cints 00047 coef_ = coef; 00048 00049 pureindex_ = pureindex; 00050 cartindex_ = INT_CARTINDEX(a+b+c,a,b); 00051 } 00052 }; 00053 00054 class SphericalTransformCCA : public SphericalTransform { 00055 public: 00056 SphericalTransformCCA(int l, int subl=-1):SphericalTransform(l,subl) { 00057 init(); 00058 } 00059 00060 SphericalTransformComponent * new_components() { 00061 return new SphericalTransformComponentCCA[n_+1]; 00062 } 00063 }; 00064 00065 class ISphericalTransformCCA : public ISphericalTransform { 00066 public: 00067 ISphericalTransformCCA(int l, int subl=-1):ISphericalTransform(l,subl) { 00068 init(); 00069 } 00070 00071 SphericalTransformComponent * new_components() { 00072 return new SphericalTransformComponentCCA[n_+1]; 00073 } 00074 }; 00075 00076 } 00077 00078 #endif 00079 00080 // Local Variables: 00081 // mode: c++ 00082 // c-file-style: "CLJ" 00083 // End: