| 1 | //
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| 2 | // solvent.h
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| 3 | //
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| 4 | // Copyright (C) 1997 Limit Point Systems, Inc.
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| 5 | //
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| 6 | // Author: Curtis Janssen <cljanss@limitpt.com>
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| 7 | // Maintainer: LPS
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| 8 | //
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| 9 | // This file is part of the SC Toolkit.
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| 10 | //
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| 11 | // The SC Toolkit is free software; you can redistribute it and/or modify
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| 12 | // it under the terms of the GNU Library General Public License as published by
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| 13 | // the Free Software Foundation; either version 2, or (at your option)
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| 14 | // any later version.
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| 15 | //
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| 16 | // The SC Toolkit is distributed in the hope that it will be useful,
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| 17 | // but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 18 | // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 19 | // GNU Library General Public License for more details.
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| 20 | //
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| 21 | // You should have received a copy of the GNU Library General Public License
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| 22 | // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
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| 23 | // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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| 24 | //
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| 25 | // The U.S. Government is granted a limited license as per AL 91-7.
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| 26 | //
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| 27 |
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| 28 | #ifndef _chemistry_qc_wfn_solvent_h
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| 29 | #define _chemistry_qc_wfn_solvent_h
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| 30 |
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| 31 | #ifdef __GNUC__
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| 32 | #pragma interface
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| 33 | #endif
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| 34 |
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| 35 | #include <chemistry/solvent/bem.h>
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| 36 | #include <chemistry/qc/wfn/wfn.h>
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| 37 | #include <chemistry/qc/wfn/accum.h>
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| 38 |
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| 39 | namespace sc {
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| 40 |
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| 41 | class BEMSolventH: public AccumH {
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| 42 | private:
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| 43 | double gamma_;
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| 44 | int onebody_;
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| 45 | int normalize_q_;
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| 46 | int separate_surf_charges_;
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| 47 | int y_equals_j_;
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| 48 | int integrate_nelectron_;
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| 49 |
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| 50 | Ref<Wavefunction> wfn_;
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| 51 | Ref<BEMSolvent> solvent_;
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| 52 |
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| 53 | double **charge_positions_;
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| 54 | double **normals_;
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| 55 | double *efield_dot_normals_;
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| 56 | double *charges_;
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| 57 | double *charges_n_;
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| 58 | double enucsurf_;
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| 59 | double eelecsurf_;
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| 60 | double esurfsurf_;
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| 61 | double escalar_;
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| 62 | double ecavitation_;
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| 63 | double edisprep_;
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| 64 |
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| 65 | public:
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| 66 | BEMSolventH(StateIn&);
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| 67 | BEMSolventH(const Ref<KeyVal>&);
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| 68 | virtual ~BEMSolventH();
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| 69 |
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| 70 | void save_data_state(StateOut&);
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| 71 |
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| 72 | void init(const Ref<Wavefunction>&);
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| 73 | void accum(const RefSymmSCMatrix& h);
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| 74 | void done();
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| 75 | void print_summary();
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| 76 |
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| 77 | double e();
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| 78 | };
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| 79 |
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| 80 | }
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| 81 |
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| 82 | #endif
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| 83 |
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| 84 | // Local Variables:
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| 85 | // mode: c++
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| 86 | // c-file-style: "CLJ"
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| 87 | // End:
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