fockbuild_runtime.h

//
// fockbuild_runtime.h
//
// Copyright (C) 2009 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit 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 Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
 
#ifndef _mpqc_src_lib_chemistry_qc_lcao_fockbuildruntime_h
#define _mpqc_src_lib_chemistry_qc_lcao_fockbuildruntime_h
 
#include <util/ref/ref.h>
#include <util/group/thread.h>
#include <util/group/message.h>
#include <math/scmat/matrix.h>
#include <chemistry/qc/basis/basis.h>
#include <chemistry/qc/basis/integral.h>
#include <util/misc/registry.h>
#include <chemistry/qc/wfn/spin.h>
#include <chemistry/qc/lcao/df_runtime.h>
 
namespace sc {
 
  class FockBuildRuntime : virtual public SavableState {
    public:
 
      typedef RefSCMatrix ResultType;
 
      FockBuildRuntime(const Ref<OrbitalSpaceRegistry>& oreg,
                       const Ref<AOSpaceRegistry>& aoreg,
                       const Ref<GaussianBasisSet>& refbasis,
                       const RefSymmSCMatrix& aodensity_alpha,
                       const RefSymmSCMatrix& aodensity_beta,
                       const Ref<Integral>& integral,
                       const RefSCVector& electric_field,
                       Ref<MessageGrp> msg = MessageGrp::get_default_messagegrp(),
                       Ref<ThreadGrp> thr = ThreadGrp::get_default_threadgrp());
      FockBuildRuntime(StateIn& si);
      void save_data_state(StateOut& so);
 
      void obsolete();
 
      bool exists(const std::string& key) const;
 
      ResultType get(const std::string& key);   // non-const: can add transforms
 
      const Ref<Integral>& integral() const { return integral_; }
      const Ref<MessageGrp>& msg() const { return msg_; }
      const Ref<ThreadGrp>& thr() const { return thr_; }
      const Ref<GaussianBasisSet>& basis() const { return basis_; }
      const Ref<DensityFittingInfo>& dfinfo() const { return dfinfo_; }
      void dfinfo(const Ref<DensityFittingInfo>& d) { dfinfo_ = d; }
      const Ref<OrbitalSpaceRegistry>& orbital_registry() const { return oreg_; }
      typedef Registry<std::string, RefSCMatrix, detail::NonsingletonCreationPolicy> FockMatrixRegistry;
      const Ref<FockMatrixRegistry>& fock_registry() const { return registry_; }
      const Ref<AOSpaceRegistry>& ao_registry() const { return aoreg_; }
      double log2_precision() const { return log2_precision_; }
 
      void set_densities(const RefSymmSCMatrix& aodensity_alpha,
                         const RefSymmSCMatrix& aodensity_beta);
      RefSymmSCMatrix P() const { return P_; }
      RefSymmSCMatrix Po() const { return Po_; }
 
      const RefSCVector& electric_field() const { return efield_; }
      void set_electric_field(const RefSCVector& efield);
 
      void set_log2_precision(double prec);
 
    private:
 
      void obsolete_density_dependents();
 
      // set to 1 to debug this class
      static int debug() { return 0; }
 
      Ref<DensityFittingInfo> dfinfo_;
      bool use_density_fitting() { return dfinfo_; }
 
      Ref<OrbitalSpaceRegistry> oreg_;
      Ref<AOSpaceRegistry> aoreg_;
      Ref<Integral> integral_;
      Ref<MessageGrp> msg_;
      Ref<ThreadGrp> thr_;
      Ref<GaussianBasisSet> basis_;
      RefSCVector efield_;
      bool spin_polarized_;
      double log2_precision_;
 
      // Densities
      RefSymmSCMatrix P_, Po_;
 
      // Registry of known Fock matrices
      Ref<FockMatrixRegistry> registry_;
 
      void validate_key(const std::string& key) const;
 
      RefSCMatrix electric_field_contribution(std::string bra_key,
                                              std::string ket_key);
 
    public:
      typedef Registry<RefSymmSCMatrix, Ref<OrbitalSpace>,
                       detail::NonsingletonCreationPolicy,
                       RefSymmSCMatrixEqual, RefObjectEqual<OrbitalSpace> > PSqrtRegistry;
    private:
      Ref<PSqrtRegistry> psqrtregistry_;
 
  };
 
  class ParsedOneBodyOperSetKey {
    public:
      ParsedOneBodyOperSetKey();
      ParsedOneBodyOperSetKey(const std::string& key);
 
      const std::string& key() const { return key_; }
      const std::string& oper() const { return oper_; }
      const std::string& params() const { return params_; }
 
      static std::string key(const std::string& oper,
                             const std::string& params);
      template <int NumCenters>
      static std::string key(const Ref<typename NCentersToIntDescr<NumCenters,1>::value>& descr)
      {
        return OneBodyOperSetDescr::instance(descr->operset())->key() + ParamsRegistry::instance()->key(descr->params());
      }
 
      template<int NumCenters>
      static Ref<typename NCentersToIntDescr<NumCenters, 1>::value> create_descr(
          const std::string& operset_key, const Ref<IntParams>& p,
          const Ref<Integral>& integral) {
        if (operset_key
            == OneBodyOperSetDescr::instance(OneBodyOperSet::S)->key()) {
          return new OneBodyNCenterIntDescr<NumCenters, OneBodyOperSet::S>(
              integral, p);
        }
        if (operset_key
            == OneBodyOperSetDescr::instance(OneBodyOperSet::T)->key()) {
          return new OneBodyNCenterIntDescr<NumCenters, OneBodyOperSet::T>(
              integral, p);
        }
        throw ProgrammingError(
            "ParsedOneBodyOperKey::create_descr() -- unknown oper",
            __FILE__,
            __LINE__);
      }
 
 
    private:
      std::string key_;
      std::string oper_;
      std::string params_;
  };
 
  class ParsedOneBodyIntKey {
    public:
      ParsedOneBodyIntKey(const std::string& key);
 
      const std::string& key() const { return key_; }
      const std::string& bra() const { return bra_; }
      const std::string& ket() const { return ket_; }
      const std::string& oper() const { return oper_; }
      SpinCase1 spin() const { return spin_; }
 
      static std::string key(const std::string& bra,
                             const std::string& ket,
                             const std::string& oper,
                             SpinCase1 spin = AnySpinCase1);
 
    private:
      std::string key_;
      std::string bra_, ket_;
      std::string oper_;
      SpinCase1 spin_;
  };
 
} // end of namespace sc
 
#endif // end of header guard
 
 
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