# obintcints.h

    00001 //
    00002 // obint.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_obint_h
    00029 #define _chemistry_qc_cints_obint_h
    00030
    00031 #include <chemistry/qc/basis/obint.h>
    00032 #include <chemistry/qc/cints/int1e.h>
    00033
    00034 namespace sc {
    00035
    00039 class OneBodyIntCints : public OneBodyInt {
    00040     Ref<Int1eCints> int1ecints_;
    00041     typedef void (Int1eCints::*IntegralFunction)(int,int);
    00042     IntegralFunction intfunc_;
    00043   public:
    00044     OneBodyIntCints(Integral*,
    00045                  const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&,
    00046                  IntegralFunction);
    00047     ~OneBodyIntCints();
    00048
    00049     void set_multipole_origin(const Ref<DipoleData>&);
    00050     void set_EdotV_origin(const Ref<EfieldDotVectorData>&);
    00051     void set_Q_origin(const Ref<PointChargeData>&);
    00052
    00053     void compute_shell(int,int);
    00054
    00055     bool cloneable();
    00056     Ref<OneBodyInt> clone();
    00057 };
    00058
    00059 }
    00060
    00061 #endif
    00062
    00063 // Local Variables:
    00064 // mode: c++
    00065 // c-file-style: "CLJ"
    00066 // End: