MPQC 2.3.1

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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 #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: