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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