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 #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:

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