potentialmanager.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
 
  $Id$
*/
#ifndef MADNESS_CHEM_POTENTIALMANAGER_H__INCLUDED
#define MADNESS_CHEM_POTENTIALMANAGER_H__INCLUDED
 
/// \file moldft/potentialmanager.h
/// \brief Declaration of molecule related classes and functions
 
#include <madness/chem/corepotential.h>
#include <madness/chem/atomutil.h>
#include <madness/chem/molecule.h>
#include <madness/mra/kernelrange.h>
#include <vector>
#include <string>
#include <iostream>
#include <fstream>
#include <sstream>
#include <algorithm>
#include <ctype.h>
#include <cmath>
#include <madness/tensor/tensor.h>
#include <madness/misc/misc.h>
#include <madness/misc/interpolation_1d.h>
#include <madness/mra/mra.h>
 
namespace madness {
class MolecularPotentialFunctor : public FunctionFunctorInterface<double,3> {
private:
    const Molecule& molecule;
public:
    MolecularPotentialFunctor(const Molecule& molecule)
        : molecule(molecule) {}
 
    double operator()(const coord_3d& x) const {
        return molecule.nuclear_attraction_potential(x[0], x[1], x[2]);
    }
 
    std::vector<coord_3d> special_points() const {return molecule.get_all_coords_vec();}
};
 
class MolecularCorePotentialFunctor : public FunctionFunctorInterface<double,3> {
private:
    const Molecule& molecule;
public:
    MolecularCorePotentialFunctor(const Molecule& molecule)
        : molecule(molecule) {}
 
    double operator()(const coord_3d& x) const {
        return molecule.molecular_core_potential(x[0], x[1], x[2]);
    }
 
    std::vector<coord_3d> special_points() const {return molecule.get_all_coords_vec();}
};
 
class CoreOrbitalFunctor : public FunctionFunctorInterface<double,3> {
    const Molecule molecule;
    const int atom;
    const unsigned int core;
    const int m;
public:
    CoreOrbitalFunctor(Molecule& molecule, int atom, unsigned int core, int m)
        : molecule(molecule), atom(atom), core(core), m(m) {};
    double operator()(const coord_3d& r) const {
        return molecule.core_eval(atom, core, m, r[0], r[1], r[2]);
    };
};
 
class CoreOrbitalDerivativeFunctor : public FunctionFunctorInterface<double,3> {
    const Molecule molecule;
    const int atom, axis;
    const unsigned int core;
    const int m;
public:
    CoreOrbitalDerivativeFunctor(Molecule& molecule, int atom, int axis, unsigned int core, int m)
        : molecule(molecule), atom(atom), axis(axis), core(core), m(m) {};
    double operator()(const coord_3d& r) const {
        return molecule.core_derivative(atom, axis, core, m, r[0], r[1], r[2]);
    };
};
 
/// Default functor for the nuclear charge density
 
/// This assumes the default nuclear model optimized to produce potential
/// close that of a point nucleus (smoothed Coulomb potential). The model
/// is
class NuclearDensityFunctor : public FunctionFunctorInterface<double,3> {
private:
  const Molecule& atoms;
  BoundaryConditions<3> bc_;
  Tensor<double> cell;
  std::vector<coord_3d> special_points_;
  int maxR;
  int special_level_ = 15;
  double rscale = 1.0;
public:
  /// Generic constructor, can handle open and periodic boundaries
  /// \param molecule atoms
  /// \param bc boundary conditions
  /// \param cell simulation cell (unit cell, if periodic)
  /// \param special_level the initial refinement level
  /// \param rscale setting `rscale>1` will make a nucleus larger by a factor of \p rscale (in other words, `rcut` is multiplied by the inverse of by this)
  NuclearDensityFunctor(const Molecule& atoms,
                        const BoundaryConditions<3>& bc = FunctionDefaults<3>::get_bc(),
                        const Tensor<double>& cell = FunctionDefaults<3>::get_cell(),
                        int special_level = 15,
                        double rscale = 1.0);
 
  double operator()(const coord_3d& x) const final;
 
  std::vector<coord_3d> special_points() const final;
 
  Level special_level() const final;
 
  NuclearDensityFunctor& set_rscale(double rscale);
 
};
 
/// evaluates Wigner-Seitz-truncated potential in the simulation cell, due to periodic or nonperiodic source functions
class WignerSeitzPotentialFunctor : public FunctionFunctorInterface<double,3> {
public:
  /// Constructs a WignerSeitzPotentialFunctor evaluating potential
  /// in simulation cell \p c due to point charges \p atoms optionally
  /// periodically repeated according to boundary conditions \p b
  /// and interaction range along each Cartesian direction limited by \p r .
  /// Lattice summation range along each axis can be overridden by specifying
  /// \p lattice_sum_range .
  /// \tparam Int
  /// \param atoms list of point charges in the simulation cell
  /// \param c the simulation cell dimensions
  /// \param b the boundary conditions
  /// \param r the kernel range
  /// \param lattice_sum_range overrides the lattice summation range that by default
  template <typename Int>
  WignerSeitzPotentialFunctor(const Molecule &atoms, Tensor<double> c,
                              BoundaryConditions<3> b, std::array<KernelRange, 3> r,
                              std::array<Int, 3> lattice_sum_range)
      : atoms(atoms), cell(std::move(c)), bc(std::move(b)), range(std::move(r)),
        cell_width{cell(0, 1) - cell(0, 0), cell(1, 1) - cell(1, 0),
                   cell(2, 1) - cell(2, 0)},
        rcell_width{1. / cell_width[0], 1. / cell_width[1],
                    1. / cell_width[2]}, lattice_sum_range{lattice_sum_range[0], lattice_sum_range[1], lattice_sum_range[2]} {
    for (int d = 0; d != 3; ++d)
      MADNESS_ASSERT(lattice_sum_range[d] >= 0);
  }
 
  /// same as the standard ctor, but lacks the ability to override the lattice sum range
  WignerSeitzPotentialFunctor(const Molecule &atoms, Tensor<double> c,
                              BoundaryConditions<3> b, std::array<KernelRange, 3> r) :
  // N.B. move is a cast, calling make_default_lattice_sum_range like this is OK
  WignerSeitzPotentialFunctor(atoms, std::move(c), std::move(b), std::move(r), make_default_lattice_sum_range(b,r)) {}
 
  double operator()(const coord_3d &x) const final;
 
  std::vector<coord_3d> special_points() const final;
 
  static std::array<std::int64_t, 3> make_default_lattice_sum_range(const BoundaryConditions<3>& bc, const std::array<KernelRange, 3>& range) {
    std::array<std::int64_t, 3> result;
    for (int d = 0; d != 3; ++d) {
      result[d] = bc.is_periodic()[d] ? (range[d].iextent_x2() + 1) / 2 : 0;
    }
    return result;
  }
 
private:
  const Molecule &atoms;
  const Tensor<double> cell;
  const BoundaryConditions<3> bc;
  const std::array<KernelRange, 3> range;
  const std::array<double, 3> cell_width;
  const std::array<double, 3> rcell_width;
  const std::array<std::int64_t, 3> lattice_sum_range;  // range of lattice summation, default is # of cells in each direction with nonzero contributions to the simulation cell
};
 
/// SAPFunctor = Interpolated Atomic Potential for 1 atom
class SAPFunctor : public FunctionFunctorInterface<double,3> {
 private:
  const Atom& atom;
  double smoothing_param;
  BoundaryConditions<3> bc_;
  Tensor<double> cell;
  Level special_level_;
 public:
  /// Generic constructor, can handle open and periodic boundaries
  /// \param molecule atoms
  /// \param smoothing_param controls smoothness of 1/r potential.
  /// \param bc boundary conditions
  /// \param cell simulation cell (unit cell, if periodic)
  /// \param special_level the initial refinement level
  SAPFunctor(const Atom& atom,
             double smoothing_param,
             const BoundaryConditions<3>& bc = FunctionDefaults<3>::get_bc(),
             const Tensor<double>& cell = FunctionDefaults<3>::get_cell(),
             int special_level = 15);
 
  double operator()(const coord_3d& x) const final;
 
  Level special_level() const final;
 
  std::vector<coord_3d> special_points() const final;
};
 
class PotentialManager {
private:
Molecule mol;
real_function_3d vnuc;
std::string core_type_;
 
public:
    PotentialManager(const Molecule& molecule, const std::string& core_type)
     : mol(molecule), core_type_(core_type) {}
 
    const Molecule& molecule() const {
      return this->mol;
    }
 
    const std::string& core_type() const {
      return this->core_type_;
    }
 
    const real_function_3d& vnuclear() {
        return vnuc;
    }
 
    vector_real_function_3d core_projection(World & world, const vector_real_function_3d& psi, const bool include_Bc = true)
    {
        int npsi = psi.size();
        if (npsi == 0) return psi;
        int natom = mol.natom();
        vector_real_function_3d proj = zero_functions_compressed<double,3>(world, npsi);
        real_tensor overlap_sum(static_cast<long>(npsi));
 
        for (int i=0; i<natom; ++i) {
            Atom at = mol.get_atom(i);
            unsigned int atn = at.atomic_number;
            unsigned int nshell = mol.n_core_orb(atn);
            if (nshell == 0) continue;
            for (unsigned int c=0; c<nshell; ++c) {
                unsigned int l = mol.get_core_l(atn, c);
                int max_m = (l+1)*(l+2)/2;
                nshell -= max_m - 1;
                for (int m=0; m<max_m; ++m) {
                    real_function_3d core = real_factory_3d(world).functor(real_functor_3d(new CoreOrbitalFunctor(mol, i, c, m)));
                    real_tensor overlap = inner(world, core, psi);
                    overlap_sum += overlap;
                    for (int j=0; j<npsi; ++j) {
                        if (include_Bc) overlap[j] *= mol.get_core_bc(atn, c);
                        proj[j] += core.scale(overlap[j]);
                    }
                }
            }
            world.gop.fence();
        }
        if (world.rank() == 0) print("sum_k <core_k|psi_i>:", overlap_sum);
        return proj;
    }
 
    double core_projector_derivative(World & world, const vector_real_function_3d& mo, const real_tensor& occ, int atom, int axis)
    {
        vector_real_function_3d cores, dcores;
        std::vector<double> bc;
        unsigned int atn = mol.get_atom(atom).atomic_number;
        unsigned int ncore = mol.n_core_orb(atn);
 
        // projecting core & d/dx core
        for (unsigned int c=0; c<ncore; ++c) {
            unsigned int l = mol.get_core_l(atn, c);
            int max_m = (l+1)*(l+2)/2;
            for (int m=0; m<max_m; ++m) {
                real_functor_3d func = real_functor_3d(new CoreOrbitalFunctor(mol, atom, c, m));
                cores.push_back(real_function_3d(real_factory_3d(world).functor(func).truncate_on_project()));
                func = real_functor_3d(new CoreOrbitalDerivativeFunctor(mol, atom, axis, c, m));
                dcores.push_back(real_function_3d(real_factory_3d(world).functor(func).truncate_on_project()));
                bc.push_back(mol.get_core_bc(atn, c));
            }
        }
 
        // calc \sum_i occ_i <psi_i|(\sum_c Bc d/dx |core><core|)|psi_i>
        double r = 0.0;
        for (unsigned int c=0; c<cores.size(); ++c) {
            double rcore= 0.0;
            real_tensor rcores = inner(world, cores[c], mo);
            real_tensor rdcores = inner(world, dcores[c], mo);
            for (unsigned int i=0; i<mo.size(); ++i) {
                rcore += rdcores[i] * rcores[i] * occ[i];
            }
            r += 2.0 * bc[c] * rcore;
        }
 
        return r;
    }
 
    void apply_nonlocal_potential(World& world, const vector_real_function_3d& amo, vector_real_function_3d Vpsi) {
        if (core_type_.substr(0,3) == "mcp") {
         //   START_TIMER(world);
            gaxpy(world, 1.0, Vpsi, 1.0, core_projection(world, amo));
         //   END_TIMER(world, "MCP Core Projector");
        }
    }
 
    void make_nuclear_potential(World& world) {
        double safety = 0.1;
        double vtol = FunctionDefaults<3>::get_thresh() * safety;
        vnuc = real_factory_3d(world).functor(real_functor_3d(new MolecularPotentialFunctor(mol))).thresh(vtol).truncate_on_project();
        vnuc.set_thresh(FunctionDefaults<3>::get_thresh());
        vnuc.reconstruct();
        //     "" is  legacy core_type value for all-electron (also be used by CorePotentialManager)
        // "none" is current core_type value for all-electron
        if (core_type_ != "" && core_type_ != "none") {
            real_function_3d c_pot = real_factory_3d(world).functor(real_functor_3d(new MolecularCorePotentialFunctor(mol))).thresh(vtol).initial_level(4);
            c_pot.set_thresh(FunctionDefaults<3>::get_thresh());
            c_pot.reconstruct();
            vnuc += c_pot;
            vnuc.truncate();
        }
    }
};
}
 
#endif