function_factory.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
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  $Id$
 */
 
/// \file function_factory.h
/// Holds machinery to set up Functions/FuncImpls using various Factories and Interfaces
 
/// We provide an abstract base class FunctionFunctorInterface, of which we derive
/// (as of now) the following classes:
///  - ElementaryInterface (formerly FunctorInterfaceWrapper) to wrap elementary functions
///  - ElectronRepulsionInterface to provide 1/r12, which is not elementarily accessible
///  - CompositeFunctionInterface to provide on-demand coefficients of pair functions
///
/// Each of these Interfaces can be used in a FunctionFactory to set up a Function
 
 
#ifndef MADNESS_MRA_FUNCTION_FACTORY_H__INCLUDED
#define MADNESS_MRA_FUNCTION_FACTORY_H__INCLUDED
 
#include <madness/tensor/tensor.h>
#include <madness/tensor/gentensor.h>
#include <madness/mra/key.h>
#include <madness/mra/function_interface.h>
#include <madness/mra/operatorinfo.h>
 
 
namespace madness {
 
// needed for the CompositeFactory
template<typename T, std::size_t NDIM>
class FunctionImpl;
 
template<typename T, std::size_t NDIM>
class Function;
 
template<typename T, std::size_t NDIM>
Tensor<T> fcube(const Key<NDIM>&, T (*f)(const Vector<double, NDIM>&), const Tensor<double>&);
 
template<typename T, std::size_t NDIM>
Tensor<T> fcube(const Key<NDIM>& key, const FunctionFunctorInterface<T, NDIM>& f, const Tensor<double>& qx);
 
 
/// FunctionFactory implements the named-parameter idiom for Function
 
/// C++ does not provide named arguments (as does, e.g., Python).
/// This class provides something very close.  Create functions as follows
/// \code
/// double myfunc(const double x[]);
/// Function<double,3> f = FunctionFactory<double,3>(world).f(myfunc).k(11).thresh(1e-9).debug()
/// \endcode
/// where the methods of function factory, which specify the non-default
/// arguments eventually passed to the \c Function constructor, can be
/// used in any order.
///
/// Need to add a general functor for initial projection with a standard interface.
template<typename T, std::size_t NDIM>
class FunctionFactory {
    friend class FunctionImpl<T, NDIM>;
 
    typedef Vector<double, NDIM> coordT; ///< Type of vector holding coordinates
protected:
    World& _world;
    int _k;
    double _thresh;
    int _initial_level = FunctionDefaults<NDIM>::get_initial_level();
    int _special_level = FunctionDefaults<NDIM>::get_special_level();
    std::vector<Vector<double, NDIM> > _special_points;
    int _max_refine_level;
    int _truncate_mode;
    bool _refine;
    bool _empty;
    bool _autorefine;
    bool _truncate_on_project;
    bool _fence;
//    bool _is_on_demand;
//    bool _compressed;
    TreeState _tree_state;
    //Tensor<int> _bc;
    std::shared_ptr<WorldDCPmapInterface<Key<NDIM> > > _pmap;
 
private:
    // need to keep this private, access only via get_functor();
    // reason is that the functor must only be constructed when the actual
    // FuncImpl is constructed, otherwise we might depend on the ordering
    // of the chaining (specifically, if the functor is constructed before
    // of after the threshold is changed)
    std::shared_ptr<FunctionFunctorInterface<T, NDIM> > _functor;
 
public:
 
    FunctionFactory(World& world) :
            _world(world),
            _k(FunctionDefaults<NDIM>::get_k()),
            _thresh(FunctionDefaults<NDIM>::get_thresh()),
            _initial_level(FunctionDefaults<NDIM>::get_initial_level()),
            _special_level(FunctionDefaults<NDIM>::get_special_level()),
            _special_points(std::vector<Vector<double, NDIM> >()),
            _max_refine_level(FunctionDefaults<NDIM>::get_max_refine_level()),
            _truncate_mode(FunctionDefaults<NDIM>::get_truncate_mode()),
            _refine(FunctionDefaults<NDIM>::get_refine()),
            _empty(false),
            _autorefine(FunctionDefaults<NDIM>::get_autorefine()),
            _truncate_on_project(FunctionDefaults<NDIM>::get_truncate_on_project()),
            _fence(true), // _bc(FunctionDefaults<NDIM>::get_bc()),
            _tree_state(reconstructed),
            _pmap(FunctionDefaults<NDIM>::get_pmap()), _functor() {
    }
 
    virtual ~FunctionFactory() {};
 
    FunctionFactory&
    functor(const std::shared_ptr<FunctionFunctorInterface<T, NDIM> >& f) {
        _functor = f;
        return self();
    }
 
    /// pass in a functor that is derived from FunctionFunctorInterface
 
    /// similar to the first version of functor, but easy-to-use
    /// FunctionFunctorInterface must be a public base of opT
    template<typename opT>
    typename std::enable_if<std::is_base_of<FunctionFunctorInterface<T, NDIM>, opT>::value,
            FunctionFactory&>::type functor(const opT& op) {
        _functor = std::shared_ptr<FunctionFunctorInterface<T, NDIM> >(new opT(op));
        return self();
    }
 
    /// pass in a functor that is *not* derived from FunctionFunctorInterface
 
    /// similar to the first version of functor, but easy-to-use
    template<typename opT>
    typename std::enable_if<not std::is_base_of<FunctionFunctorInterface<T, NDIM>, opT>::value,
            FunctionFactory&>::type functor(const opT& op) {
        _functor = std::shared_ptr<FunctionInterface<T, NDIM, opT> >
                (new FunctionInterface<T, NDIM, opT>(op));
        return self();
    }
 
    FunctionFactory& compressed(bool value = true) {
        _tree_state = value ? TreeState::compressed : reconstructed;
        return self();
    }
 
    FunctionFactory& treestate(const TreeState state) {
        MADNESS_CHECK_THROW(((state==reconstructed) or (state==TreeState::compressed)),
                            "treestate must be either reconstructed or compressed in FunctionFactory");
        _tree_state = state;
        return self();
    }
 
    FunctionFactory&
    no_functor() {
        _functor.reset();
        return self();
    }
 
    FunctionFactory&
    f(T (*f)(const coordT&)) {
        functor(std::shared_ptr<FunctionFunctorInterface<T, NDIM> >(
                new ElementaryInterface<T, NDIM>(f)));
        return self();
    }
 
    virtual FunctionFactory& k(int k) {
        _k = k;
        return self();
    }
 
    virtual FunctionFactory& thresh(double thresh) {
        _thresh = thresh;
        return self();
    }
 
    FunctionFactory&
    initial_level(int initial_level) {
        _initial_level = initial_level;
        return self();
    }
 
    FunctionFactory&
    special_level(int special_level) {
        _special_level = special_level;
        return self();
    }
 
    FunctionFactory&
    special_points(const std::vector<Vector<double, NDIM> >& special_points) {
        _special_points = special_points;
        return self();
    }
 
    FunctionFactory&
    max_refine_level(int max_refine_level) {
        _max_refine_level = max_refine_level;
        return self();
    }
 
    FunctionFactory&
    truncate_mode(int truncate_mode) {
        _truncate_mode = truncate_mode;
        return self();
    }
 
    FunctionFactory&
    refine(bool refine = true) {
        _refine = refine;
        return self();
    }
 
    FunctionFactory&
    norefine(bool norefine = true) {
        _refine = !norefine;
        return self();
    }
 
    FunctionFactory&
    empty() {
        _empty = true;
        return self();
    }
 
    FunctionFactory&
    autorefine() {
        _autorefine = true;
        return self();
    }
 
    FunctionFactory&
    noautorefine() {
        _autorefine = false;
        return self();
    }
 
    FunctionFactory&
    truncate_on_project() {
        _truncate_on_project = true;
        return self();
    }
 
    FunctionFactory&
    notruncate_on_project() {
        _truncate_on_project = false;
        return self();
    }
 
    FunctionFactory&
    fence(bool fence = true) {
        _fence = fence;
        return self();
    }
 
    FunctionFactory&
    nofence() {
        _fence = false;
        return self();
    }
 
    virtual FunctionFactory&
    is_on_demand() {
        _tree_state = on_demand;
        return self();
    }
 
    FunctionFactory&
    pmap(const std::shared_ptr<WorldDCPmapInterface<Key<NDIM> > >& pmap) {
        _pmap = pmap;
        return self();
    }
 
    int get_k() const { return _k; };
 
    double get_thresh() const { return _thresh; };
 
    World& get_world() const { return _world; };
 
    /// return the functor; override this if the functor needs deferred construction
    virtual std::shared_ptr<FunctionFunctorInterface<T, NDIM> > get_functor() const {
        return _functor;
    }
 
    /// implement this in all derived classes for correct chaining
    FunctionFactory& self() { return *this; }
 
};
 
 
/// Factory for facile setup of a CompositeFunctorInterface and its FuncImpl
 
/// for the concept of a Factory see base class FunctionFactory
/// here we need to provide two different dimensions, since the main purpose
/// of this is to set up a pair function (6D), consisting of orbitals (3D),
/// and also one- and two-electron potentials
///
/// This Factory constructs a FuncImpl, and also the functor to it.
///
/// NOTE: pass in only copies of functions, since use in here will corrupt the
/// tree structure and functions will not pass the VERIFY test after this.
template<typename T, std::size_t NDIM, std::size_t MDIM>
class CompositeFactory : public FunctionFactory<T, NDIM> {
public:
    typedef std::shared_ptr<FunctionImpl<T, MDIM>> implT_ptr_lodim;
    typedef std::shared_ptr<FunctionImpl<T, NDIM>> implT_ptr_hidim;
//      std::vector<implT_ptr_lodim> _particle1;
//      std::vector<implT_ptr_lodim> _particle2;
    std::vector<implT_ptr_hidim> _ket;
//    std::shared_ptr<FunctionImpl<T, NDIM> > _ket;            ///< supposedly a 6D pair function ket
    std::shared_ptr<FunctionImpl<T, NDIM> > _g12;            ///< supposedly a interaction potential
    std::shared_ptr<FunctionImpl<T, MDIM> > _v1;             ///< supposedly a potential for particle 1
    std::shared_ptr<FunctionImpl<T, MDIM> > _v2;             ///< supposedly a potential for particle 2
    std::vector<std::shared_ptr<FunctionImpl<T, MDIM> >> _particle1;      ///< supposedly particle 1
    std::vector<std::shared_ptr<FunctionImpl<T, MDIM> >> _particle2;      ///< supposedly particle 2
 
private:
    std::shared_ptr<CompositeFunctorInterface<T, NDIM, MDIM> > _func;
 
    friend class CompositeFunctorInterface<T, NDIM, MDIM>;
 
public:
 
    CompositeFactory(World& world)
            : FunctionFactory<T, NDIM>(world), _ket(), _g12(), _v1(), _v2(), _particle1(), _particle2(), _func() {
        this->_tree_state = on_demand;
    }
 
    /// provide directly the NDIM (6D) pair function ket
    CompositeFactory&
    ket(const Function<T, NDIM>& f) {
        _ket.push_back(f.get_impl());
        return self();
    }
 
    CompositeFactory&
    ket(const std::vector<Function<T, NDIM>>& vf) {
        for (auto f: vf) _ket.push_back(f.get_impl());
        return self();
    }
 
    /// g12 is the interaction potential (6D)
    CompositeFactory&
    g12(const Function<T, NDIM>& f) {
        _g12 = f.get_impl();
        return self();
    }
 
    /// a one-particle potential, acting on particle 1
    CompositeFactory&
    V_for_particle1(const Function<T, MDIM>& f) {
        _v1 = f.get_impl();
        return self();
    }
 
    /// a one-particle potential, acting on particle 2
    CompositeFactory&
    V_for_particle2(const Function<T, MDIM>& f) {
        _v2 = f.get_impl();
        return self();
    }
 
    /// provide particle 1, used with particle 2 to set up a pair function by
    /// direct product
    CompositeFactory&
    particle1(const Function<T, MDIM>& f) {
        _particle1.push_back(f.get_impl());
        return self();
    }
 
    /// provide particle 1, used with particle 2 to set up a pair function by
    /// direct product
    CompositeFactory&
    particle1(const std::vector<Function<T, MDIM>>& vf) {
        for (auto f: vf) _particle1.push_back(f.get_impl());
        return self();
    }
 
    /// provide particle 2, used with particle 1 to set up a pair function by
    /// direct product
    CompositeFactory&
    particle2(const Function<T, MDIM>& f) {
        _particle2.push_back(f.get_impl());
        return self();
    }
 
    /// provide particle 2, used with particle 1 to set up a pair function by
    /// direct product
    CompositeFactory&
    particle2(const std::vector<Function<T, MDIM>>& vf) {
        for (auto f: vf) _particle2.push_back(f.get_impl());
        return self();
    }
 
    // access to the functor *only* via this
    std::shared_ptr<FunctionFunctorInterface<T, NDIM> > get_functor() const {
 
        // return if we already have a valid functor
        if (this->_func) return this->_func;
 
        // construction of the functor is const in spirit, but non-const in sad reality..
        // this Factory not only constructs the Function, but also the functor, so
        // pass *this to the interface
        const_cast< std::shared_ptr<CompositeFunctorInterface<T, NDIM, MDIM> >& >(this->_func) =
                std::shared_ptr<CompositeFunctorInterface<T, NDIM, MDIM> >(
                        new CompositeFunctorInterface<double, NDIM, MDIM>(
                                this->_world, _ket, _g12, _v1, _v2, _particle1, _particle2
                        ));
 
        return this->_func;
    }
 
    CompositeFactory& self() { return *this; }
};
 
/// factory for generating TwoElectronInterfaces
template<typename T=double, std::size_t NDIM=6>
class TwoElectronFactory : public FunctionFactory<T, NDIM> {
 
protected:
    typedef std::shared_ptr<FunctionFunctorInterface<T, NDIM> > InterfacePtr;
 
public:
    TwoElectronFactory(World& world)
            : FunctionFactory<T, NDIM>(world),  interface_(), bc_(FunctionDefaults<NDIM>::get_bc()) {
        this->_tree_state = on_demand;
        info.mu=-1.0;
        info.type=OT_G12;
        constexpr std::size_t LDIM=NDIM/2;
        static_assert(NDIM==2*LDIM, "NDIM must be even");
        info.thresh=FunctionDefaults<LDIM>::get_thresh();
        this->_thresh = (FunctionDefaults<LDIM>::get_thresh());
        this->_k = (FunctionDefaults<LDIM>::get_k());
 
    }
 
    /// the smallest length scale to be represented (aka lo)
    TwoElectronFactory& dcut(double dcut) {
        info.lo = dcut;
        return self();
    }
 
    /// the requested precision
    TwoElectronFactory& thresh(double thresh) {
        this->_thresh=thresh;
        info.thresh = thresh;
        return self();
    }
 
    /// the exponent of a slater function
    TwoElectronFactory& gamma(double g) {
        info.mu = g;
        return self();
    }
 
    /// return the operator  (1 - exp(-gamma x) / (2 gamma)
    TwoElectronFactory& f12() {
        info.type=OT_F12;
        return self();
    }
 
    /// return the operator  (1 - exp(-gamma x) / (2 gamma)
    TwoElectronFactory& slater() {
        info.type=OT_SLATER;
        return self();
    }
 
    /// return the BSH operator
    TwoElectronFactory& BSH() {
        info.type=OT_BSH;
        return self();
    }
 
    /// return the BSH operator
    TwoElectronFactory& set_info(const OperatorInfo info1) {
        info=info1;
        return self();
    }
 
    // access to the functor *only* via this
    InterfacePtr get_functor() const {
 
        // return if we already have a valid interface
        if (this->interface_) return this->interface_;
 
        const_cast<InterfacePtr& >(this->interface_) =
                InterfacePtr(new GeneralTwoElectronInterface<T,NDIM>(info));
 
//        // construction of the functor is const in spirit, but non-const in sad reality..
//        if (info.type==OT_G12) {
//            const_cast<InterfacePtr& >(this->interface_) =
//                    InterfacePtr(new ElectronRepulsionInterface(info.lo, _thresh, bc_, _k));
//        } else if (info.type == OT_F12) {
//            const_cast<InterfacePtr& >(this->interface_) =
//                    InterfacePtr(new SlaterF12Interface(info.mu, info.lo, _thresh, bc_, _k));
//        } else if (info.type == OT_SLATER) {
//            const_cast<InterfacePtr& >(this->interface_) =
//                    InterfacePtr(new SlaterFunctionInterface(info.mu,info.lo, _thresh, bc_, _k));
//        } else if (info.type==OT_BSH) {
//            const_cast<InterfacePtr& >(this->interface_) =
//                    InterfacePtr(new BSHFunctionInterface(info.mu, info.lo, _thresh, bc_, _k));
//        } else {
//            MADNESS_EXCEPTION("unimplemented integral kernel", 1);
//        }
        return this->interface_;
    }
 
    TwoElectronFactory& self() { return *this; }
 
protected:
 
//    enum operatortype {
//        coulomb_, slater_, f12_, bsh_
//    };
 
    OperatorInfo info;
//    operatortype type_;
 
    /// the interface providing the actual coefficients
    InterfacePtr interface_;
 
//    double dcut_;           ///< cutoff radius for 1/r12, aka regularization
 
//    double gamma_;
 
    BoundaryConditions<NDIM> bc_;
 
};
 
#if 0
class ERIFactory : public TwoElectronFactory<ERIFactory> {
public:
  ERIFactory(World& world) : TwoElectronFactory<ERIFactory>(world) {}
 
  // access to the functor *only* via this
  InterfacePtr get_functor() const {
 
    // return if we already have a valid interface
    if (this->interface_) return this->interface_;
 
    // construction of the functor is const in spirit, but non-const in sad reality..
    const_cast<InterfacePtr& >(this->interface_)=
    InterfacePtr(new ElectronRepulsionInterface(
        dcut_,thresh_,bc_,k_));
    return this->interface_;
  }
 
  ERIFactory& self() {return *this;}
 
};
 
/// a function like f(x) = 1 - exp(-mu x)
class SlaterFunctionFactory : public TwoElectronFactory<SlaterFunctionFacto> {
public:
  SlaterFunctionFactory(World& world)
: TwoElectronFactory(world), gamma_(-1.0), f12_(false) {}
 
  /// set the exponent of the Slater function
  SlaterFunctionFactory& gamma(double gamma) {
    this->gamma_ = gamma;
    return self();
  }
 
  /// do special f12 function
  SlaterFunctionFactory& f12() {
    this->f12_=true;
    return self();
  }
 
  // access to the functor *only* via this
  InterfacePtr get_functor() const {
 
    // return if we already have a valid interface
    if (this->interface_) return this->interface_;
 
    // make sure gamma is set
    MADNESS_ASSERT(gamma_>0);
 
    // construction of the functor is const in spirit, but non-const in sad reality..
    if (f12_) {
    const_cast<InterfacePtr& >(this->interface_)=
        InterfacePtr(new SlaterF12Interface(
        gamma_,dcut_,this->_thresh,bc_,this->_k));
    } else {
    const_cast<InterfacePtr& >(this->interface_)=
        InterfacePtr(new SlaterFunctionInterface(
        gamma_,dcut_,this->_thresh,bc_,this->_k));
    }
    return this->interface_;
  }
 
  SlaterFunctionFactory& self() {return *this;}
 
private:
 
  double gamma_;          ///< the exponent of the Slater function f(x)=exp(-gamma x)
  bool f12_;                      ///< use 1-exp(-gamma x)  instead of exp(-gamma x)
};
 
/// Factory to set up an ElectronRepulsion Function
template<typename T, std::size_t NDIM>
class ERIFactory : public FunctionFactory<T, NDIM> {
 
private:
  std::shared_ptr<ElectronRepulsionInterface> _eri;
 
public:
 
  /// cutoff radius for 1/r12, aka regularization
  double _dcut;
  BoundaryConditions<NDIM> _bc;
 
public:
  ERIFactory(World& world)
: FunctionFactory<T,NDIM>(world)
  , _eri()
  , _dcut(FunctionDefaults<NDIM>::get_thresh())
  , _bc(FunctionDefaults<NDIM>::get_bc())
  {
    this->_is_on_demand=true;
    MADNESS_ASSERT(NDIM==6);
  }
 
  ERIFactory&
  thresh(double thresh) {
    this->_thresh = thresh;
    return *this;
  }
 
  ERIFactory&
  dcut(double dcut) {
    this->_dcut = dcut;
    return *this;
  }
 
  // access to the functor *only* via this
  std::shared_ptr<FunctionFunctorInterface<T, NDIM> > get_functor() const {
 
    // return if we already have a valid eri
    if (this->_eri) return this->_eri;
 
    //                  if (this->_world.rank()==0) print("set dcut in ERIFactory to ", _dcut);
 
    // construction of the functor is const in spirit, but non-const in sad reality..
    const_cast< std::shared_ptr<ElectronRepulsionInterface>& >(this->_eri)=
    std::shared_ptr<ElectronRepulsionInterface>(
        new ElectronRepulsionInterface(_dcut,this->_thresh,
                       _bc,this->_k));
 
    return this->_eri;
  }
 
};
#endif
 
 
/// Does not work
//    /// Factory to set up an ElectronRepulsion Function
//    template<typename T, std::size_t NDIM>
//    class FGFactory : public FunctionFactory<T, NDIM> {
//
//    private:
//        std::shared_ptr<FGInterface> _fg;
//
//    public:
//
//        /// cutoff radius for 1/r12, aka regularization
//        double _dcut;
//        double _gamma;
//        BoundaryConditions<NDIM> _bc;
//
//    public:
//        FGFactory(World& world, double gamma)
//            : FunctionFactory<T,NDIM>(world)
//            , _fg()
//            , _dcut(FunctionDefaults<NDIM>::get_thresh())
//            , _gamma(gamma)
//            , _bc(FunctionDefaults<NDIM>::get_bc())
//        {
//            this->_is_on_demand=true;
//            MADNESS_ASSERT(NDIM==6);
//        }
//
//        FGFactory&
//        thresh(double thresh) {
//            this->_thresh = thresh;
//            return *this;
//        }
//
//        FGFactory&
//        dcut(double dcut) {
//            this->_dcut = dcut;
//            return *this;
//        }
//
//        // access to the functor *only* via this
//        std::shared_ptr<FunctionFunctorInterface<T, NDIM> > get_functor() const {
//
//            // return if we already have a valid eri
//            if (this->_fg) return this->_fg;
//
//            //                  if (this->_world.rank()==0) print("set dcut in ERIFactory to ", _dcut);
//
//            // construction of the functor is const in spirit, but non-const in sad reality..
//            const_cast< std::shared_ptr<FGInterface>& >(this->_fg)=
//                std::shared_ptr<FGInterface>(
//                                             new FGInterface(this->_world,_dcut,this->_thresh,
//                                                             _gamma,_bc,this->_k));
//
//            return this->_fg;
//        }
//
//    };
 
}
 
#endif // MADNESS_MRA_FUNCTION_FACTORY_H__INCLUDED