tformv3.h
00001 //
00002 // tformv3.h
00003 //
00004 // Copyright (C) 1996 Limit Point Systems, Inc.
00005 //
00006 // Author: Curtis Janssen <cljanss@limitpt.com>
00007 // Maintainer: LPS
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_intv3_tranform_h
00033 #define _chemistry_qc_intv3_tranform_h
00034
00035 #include <chemistry/qc/basis/gaussshell.h>
00036 #include <chemistry/qc/basis/transform.h>
00037 #include <chemistry/qc/intv3/macros.h>
00038 #include <chemistry/qc/intv3/int1e.h>
00039 #include <chemistry/qc/intv3/int2e.h>
00040
00041 namespace sc {
00042
00043 class Integral;
00044
00045 class SphericalTransformComponentV3 : public SphericalTransformComponent {
00046 public:
00047 void init(int a, int b, int c, double coef, int pureindex) {
00048 a_ = a;
00049 b_ = b;
00050 c_ = c;
00051 coef_ = coef;
00052 pureindex_ = pureindex;
00053 cartindex_ = INT_CARTINDEX(a+b+c,a,b);
00054 }
00055 };
00056
00057 class SphericalTransformV3 : public SphericalTransform {
00058 public:
00059 SphericalTransformV3(int l, int subl=-1):SphericalTransform(l,subl) {
00060 init();
00061 }
00062
00063 SphericalTransformComponent * new_components() {
00064 return new SphericalTransformComponentV3[n_+1];
00065 }
00066 };
00067
00068 class ISphericalTransformV3 : public ISphericalTransform {
00069 public:
00070 ISphericalTransformV3(int l, int subl=-1):ISphericalTransform(l,subl) {
00071 init();
00072 }
00073
00074 SphericalTransformComponent * new_components() {
00075 return new SphericalTransformComponentV3[n_+1];
00076 }
00077 };
00078
00079 }
00080
00081 #endif
00082
00083 // Local Variables:
00084 // mode: c++
00085 // c-file-style: "CLJ"
00086 // End:
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