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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: