src/lib/chemistry/qc/mbptr12/vxb_eval_info.h

//
// vxb_eval_info.h
//
// Copyright (C) 2003 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.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_vxbevalinfo_h
#define _chemistry_qc_mbptr12_vxbevalinfo_h

#include <string>
#include <util/misc/string.h>
#include <util/ref/ref.h>
#include <math/scmat/abstract.h>
#include <util/group/memory.h>
#include <chemistry/molecule/energy.h>
#include <chemistry/qc/scf/scf.h>
#include <chemistry/qc/mbptr12/r12technology.h>
#include <chemistry/qc/mbptr12/linearr12.h>
#include <chemistry/qc/mbptr12/ansatz.h>
#include <chemistry/qc/mbptr12/orbitalspace.h>
#include <chemistry/qc/mbptr12/transform_factory.h>
#include <chemistry/qc/mbptr12/singlerefinfo.h>
#include <chemistry/qc/mbptr12/moints_runtime.h>
#include <chemistry/qc/mbptr12/fockbuild_runtime.h>

namespace sc {

class MBPT2_R12;

class R12IntEvalInfo : virtual public SavableState {

  // change to 0 to use the old set of OrbitalSpace keys
  static const int USE_NEW_ORBITALSPACE_KEYS = 1;

public:

  typedef MOIntsTransformFactory::StoreMethod StoreMethod;

  typedef struct {
    //Ref<OrbitalSpace> vbs_sb_;
    //Ref<OrbitalSpace> vbs_;
    Ref<OrbitalSpace> vir_sb_;
    Ref<OrbitalSpace> vir_;
    Ref<OrbitalSpace> vir_act_;
    // RI space
    Ref<OrbitalSpace> ri_;
    // "constructor" that uses SingleRefInfo object
    void init(const Ref<SingleRefInfo>& refinfo, const SpinCase1& spincase);
    // "constructor" that uses SingleRefInfo object
    void init(const Ref<SingleRefInfo>& refinfo, const SpinCase1& spincase, const Ref<OrbitalSpace>& vbs);
  } SpinSpaces;

private:

  Wavefunction* wfn_;
  Ref<R12Technology> r12tech_;
  Ref<GaussianBasisSet> bs_aux_;
  Ref<GaussianBasisSet> bs_vir_;
  Ref<GaussianBasisSet> bs_ri_;
  Ref<SCMatrixKit> matrixkit_;
  Ref<MessageGrp> msg_;
  Ref<MemoryGrp> mem_;
  Ref<ThreadGrp> thr_;

  size_t memory_;
  bool dynamic_;
  double print_percent_;
  int debug_;

  bool spinadapted_;
  StoreMethod::type ints_method_;
  std::string ints_file_;

  int nlindep_aux_;
  int nlindep_vir_;
  int nlindep_ri_;

  Ref<OrbitalSpace> abs_space_;  // ABS space
  Ref<OrbitalSpace> ribs_space_; // RIBS basis
  SpinSpaces vir_spaces_[NSpinCases1];
  Ref<OrbitalSpace> vir_act_;
  Ref<OrbitalSpace> vir_;
  Ref<OrbitalSpace> vir_sb_;
  Ref<SingleRefInfo> refinfo_;

  Ref<MOIntsTransformFactory> tfactory_;
  Ref<MOIntsRuntime> moints_runtime_;
  Ref<FockBuildRuntime> fockbuild_runtime_;

  bool initialized_;

  // construct the RI basis based on abs_method
  void construct_ri_basis_(bool safe);
  void construct_ri_basis_ks_(bool safe);
  void construct_ri_basis_ksplus_(bool safe);
  void construct_ri_basis_ev_(bool safe);
  void construct_ri_basis_evplus_(bool safe);
  // Uses ri_basis to construct a basis that spans the orthogonal complement to the OBS
  void construct_ortho_comp_svd_();
  // Returns true if ABS spans OBS
  bool abs_spans_obs_();
  // Construct orthog_aux_
  void construct_orthog_aux_();
  // Construct orthog_vir_
  void construct_orthog_vir_();
  // Construct orthog_ri_
  void construct_orthog_ri_();
  // Throw ProgrammingError if reference is spin_polarized()
  void throw_if_spin_polarized() const;

public:
  R12IntEvalInfo(StateIn&);
  R12IntEvalInfo(const Ref<KeyVal>& keyval,
                 Wavefunction* wfn,
                 const Ref<SCF>& ref,
                 unsigned int nfzc,
                 unsigned int nfzv,
                 bool spinadapted,
                 bool deflayed_initialization = false);
  ~R12IntEvalInfo();

  void save_data_state(StateOut&);
  void initialize();

  void set_dynamic(bool dynamic) { dynamic_ = dynamic; };
  void set_print_percent(double print_percent) { print_percent_ = print_percent; };
  void set_debug_level(int debug) { debug_ = debug; };
  void set_ints_method(const StoreMethod::type method) { ints_method_ = method; };
  void set_ints_file(const std::string& filename) { ints_file_ = filename; };
  void set_memory(const size_t nbytes);

  Wavefunction* wfn() const { return wfn_; }
  Ref<R12Technology> r12tech() const { return r12tech_; }
//  Ref<Integral> integral() const { return refinfo()->ref()->integral(); };
  Ref<Integral> integral() const { return wfn()->integral(); };
  Ref<GaussianBasisSet> basis() const { return refinfo()->ref()->basis(); };
  Ref<GaussianBasisSet> basis_vir() const { return bs_vir_; };
  Ref<GaussianBasisSet> basis_ri() const { return bs_ri_; };
  Ref<SCMatrixKit> matrixkit() const { return matrixkit_; };
  Ref<MemoryGrp> mem() const { return mem_;};
  Ref<MessageGrp> msg() const { return msg_;};
  Ref<ThreadGrp> thr() const { return thr_;};

  bool dynamic() const { return dynamic_; };
  double print_percent() const { return print_percent_; };
  int debug_level() const { return debug_; };
  const StoreMethod::type ints_method() const { return ints_method_; };
  const std::string& ints_file() const;
  const size_t memory() const { return memory_; };

  int nvir() const { return vir_->rank();};
  int nvir_act() const { return vir_act_->rank();};

  const Ref<LinearR12::CorrelationFactor>& corrfactor() const { return r12tech()->corrfactor(); }
  LinearR12::StandardApproximation stdapprox() const { return r12tech()->stdapprox(); }
  const Ref<LinearR12Ansatz>& ansatz() const { return r12tech()->ansatz(); }
  LinearR12::ABSMethod abs_method() const { return r12tech()->abs_method(); }
  bool bc() const;
  bool gbc() const { return r12tech()->gbc(); }
  bool ebc() const { return r12tech()->ebc(); }
  bool spinadapted() const { return spinadapted_; }
  unsigned int maxnabs() const { return r12tech()->maxnabs(); }
  bool omit_P() const { return r12tech()->omit_P(); }
  bool safety_check() const { return r12tech()->safety_check(); }
  const LinearR12::PositiveDefiniteB& posdef_B() const { return r12tech()->posdef_B(); }

  const Ref<OrbitalSpace>& vir() const { throw_if_spin_polarized(); return vir_; };
  const Ref<OrbitalSpace>& vir_sb() const { throw_if_spin_polarized(); return vir_sb_; };
  const Ref<OrbitalSpace>& vir_act() const { throw_if_spin_polarized(); return vir_act_; };
  const Ref<OrbitalSpace>& vir(const SpinCase1& S) const { return vir_spaces_[S].vir_; };
  const Ref<OrbitalSpace>& vir_sb(const SpinCase1& S) const { return vir_spaces_[S].vir_sb_; };
  const Ref<OrbitalSpace>& vir_act(const SpinCase1& S) const { return vir_spaces_[S].vir_act_; };

  void vir(const SpinCase1& S, const Ref<OrbitalSpace>& space);
  void vir_sb(const SpinCase1& S, const Ref<OrbitalSpace>& space);
  void vir_act(const SpinCase1& S, const Ref<OrbitalSpace>& space);

  const Ref<OrbitalSpace>& abs_space() const { return abs_space_; };
  const Ref<OrbitalSpace>& ribs_space() const { return ribs_space_; };
  const Ref<OrbitalSpace>& ribs_space(const SpinCase1& S) const;
  const Ref<MOIntsTransformFactory>& tfactory() const { return tfactory_; };
  const Ref<MOIntsRuntime>& moints_runtime() const { return moints_runtime_; };
  const Ref<FockBuildRuntime>& fockbuild_runtime() const { return fockbuild_runtime_; };
  const Ref<SingleRefInfo>& refinfo() const;

  static Ref<OrbitalSpace> orthogonalize(const std::string& id, const std::string& name, const Ref<GaussianBasisSet>& bs,
                                         const Ref<Integral>& integral, OverlapOrthog::OrthogMethod orthog_method, double lindep_tol,
                                         int& nlindep);

  static Ref<OrbitalSpace> gen_project(const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2,
                                       const std::string& id, const std::string& name, double lindep_tol);
  static Ref<OrbitalSpace> orthog_comp(const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2,
                                const std::string& id, const std::string& name, double lindep_tol);

  static void compute_overlap_ints(const Ref<OrbitalSpace>& space1,
                            const Ref<OrbitalSpace>& space2,
                            RefSCMatrix& S);
  static void compute_multipole_ints(const Ref<OrbitalSpace>& space1,
                              const Ref<OrbitalSpace>& space2,
                              RefSCMatrix& MX,
                              RefSCMatrix& MY,
                              RefSCMatrix& MZ,
                              RefSCMatrix& MXX,
                              RefSCMatrix& MYY,
                              RefSCMatrix& MZZ);

    void print(std::ostream& o) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:

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