pcm.h

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/*
 This file is part of MADNESS.
 
 Copyright (C) 2007,2010 Oak Ridge National Laboratory
 
 This program is free software; you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by
 the Free Software Foundation; either version 2 of the License, or
 (at your option) any later version.
 
 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
 GNU General Public License for more details.
 
 You should have received a copy of the GNU General Public License
 along with this program; if not, write to the Free Software
 Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
 
 For more information please contact:
 
 Robert J. Harrison
 Oak Ridge National Laboratory
 One Bethel Valley Road
 P.O. Box 2008, MS-6367
 
 email: harrisonrj@ornl.gov
 tel:   865-241-3937
 fax:   865-572-0680
 */
 
#ifndef SRC_APPS_CHEM_PCM_H_
#define SRC_APPS_CHEM_PCM_H_
 
#include <memory>
 
#include <madness/tensor/tensor.h>
#include <madness/world/vector.h>
#include <madness/mra/functypedefs.h>
#include<madness/chem/molecule.h>
 
#ifdef MADNESS_HAS_PCM
#include <PCMSolver/pcmsolver.h>
#endif
 
namespace madness {
 
/// interface class to the PCMSolver library
 
/// PCMSolver, an API for the Polarizable Continuum Model electrostatic problem.
/// Main authors: R. Di Remigio, L. Frediani, K. Mozgawa
class PCM {
 
public:
 
    /// default ctor
    PCM() = default;
 
    /// constructor for the interface to PCM
 
    /// @param[in]  world   the world
    /// @param[in]  mol     the molecule (coordinates and charges of the nuclei)
    /// @param[in]  pcm_data    pcm input data as read from the input file
    /// @param[in]  verbose print the PCM header
    PCM(World& world, const Molecule& mol, const std::string pcm_data,
            const bool verbose);
 
    /// compute the potential induced by the surrounding solvent
 
    /// @param[in]  coulomb_potential   the (positive) potential caused by the electron density
    /// @param[in]  dynamic     compute the contribution to a response kernel
    /// @return     the pcm potential with correct sign: J - K + V_nuc + V_pcm
    real_function_3d compute_pcm_potential(const real_function_3d& coulomb_potential,
            const bool dynamic=false) const;
 
    /// compute the PCM energy based on the most recent call of compute_pcm_potential
    double compute_pcm_energy() const;
 
private:
#ifdef MADNESS_HAS_PCM
    /// the main pcmsolver object
    std::shared_ptr<pcmsolver_context_t> pcm_context;
 
    /// default input generator
    PCMInput pcmsolver_input() const;
#endif
 
    /// compute the molecular electrostatic potential from the nuclei
    Tensor<double> nuclear_mep(int nr_nuclei, const Tensor<double>& charges,
                         const Tensor<double>& coordinates, const int grid_size,
                         const Tensor<double>& grid) const;
 
    /// symmetry info for PCM, needs to be memory controlled by the PCM class
    Tensor<int> symmetry_info;
 
    /// molecular coordinates, needs to be memory controlled by the PCM class
    Tensor<double> coordinates;
 
    /// nuclear charges of the molecule, needs to be memory controlled by the PCM class
    Tensor<double> charges;
 
    /// file name for the total (nuclear + electronic) molecular electronic potential
    std::string mep_lbl;
 
    /// file name for the total (nuclear + electronic) apparent surface charge
    std::string asc_lbl;
 
 
};
 
} /* namespace madness */
 
#endif /* SRC_APPS_CHEM_PCM_H_ */