solvent.h Source File

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: