MPQC 2.3.1

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solvent.h

    00001 //
    00002 // solvent.h
    00003 //
    00004 // Copyright (C) 1997 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 #ifndef _chemistry_qc_wfn_solvent_h
    00029 #define _chemistry_qc_wfn_solvent_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <chemistry/solvent/bem.h>
    00036 #include <chemistry/qc/wfn/wfn.h>
    00037 #include <chemistry/qc/wfn/accum.h>
    00038
    00039 namespace sc {
    00040
    00041 class BEMSolventH: public AccumH {
    00042   private:
    00043     double gamma_;
    00044     int onebody_;
    00045     int normalize_q_;
    00046     int separate_surf_charges_;
    00047     int y_equals_j_;
    00048     int integrate_nelectron_;
    00049
    00050     Ref<Wavefunction> wfn_;
    00051     Ref<BEMSolvent> solvent_;
    00052
    00053     double **charge_positions_;
    00054     double **normals_;
    00055     double *efield_dot_normals_;
    00056     double *charges_;
    00057     double *charges_n_;
    00058     double enucsurf_;
    00059     double eelecsurf_;
    00060     double esurfsurf_;
    00061     double escalar_;
    00062     double ecavitation_;
    00063     double edisprep_;
    00064
    00065   public:
    00066     BEMSolventH(StateIn&);
    00067     BEMSolventH(const Ref<KeyVal>&);
    00068     virtual ~BEMSolventH();
    00069
    00070     void save_data_state(StateOut&);
    00071
    00072     void init(const Ref<Wavefunction>&);
    00073     void accum(const RefSymmSCMatrix& h);
    00074     void done();
    00075     void print_summary();
    00076
    00077     double e();
    00078 };
    00079
    00080 }
    00081
    00082 #endif
    00083
    00084 // Local Variables:
    00085 // mode: c++
    00086 // c-file-style: "CLJ"
    00087 // End: