moindexspace.h

//
// moindexspace.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.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_moindexspace_h
#define _chemistry_qc_mbptr12_moindexspace_h
 
#include <vector>
#include <util/ref/ref.h>
#include <util/state/statein.h>
#include <util/state/stateout.h>
#include <math/scmat/abstract.h>
#include <util/state/statein.h>
#include <chemistry/qc/basis/basis.h>
 
using namespace std;
 
namespace sc {
 
class MOIndexSpace : virtual public SavableState {
 
public:
 
  enum IndexOrder { symmetry = 0, energy = 1, undefined = 2 };
 
  MOIndexSpace(StateIn&);
  MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
               const Ref<GaussianBasisSet> basis, const Ref<Integral>& integral,
               const vector<int>& offsets, const vector<int>& nmopi,
               IndexOrder moorder = symmetry,
               const RefDiagSCMatrix& evals = 0);
  MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
               const Ref<GaussianBasisSet> basis, const Ref<Integral>& integral,
               const RefDiagSCMatrix& evals, int nfzc, int nfzv, IndexOrder moorder = energy);
  MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
               const Ref<GaussianBasisSet> basis, const Ref<Integral>& integral);
 
  MOIndexSpace(std::string name, const Ref<MOIndexSpace>& orig_space,
               const RefSCMatrix& new_coefs,
               const Ref<GaussianBasisSet>& new_basis);
  ~MOIndexSpace();
 
  void save_data_state(StateOut&);
 
  const std::string name() const;
  const Ref<GaussianBasisSet> basis() const;  
  Ref<Integral> integral() const;  
  const RefSCMatrix coefs() const;
  const RefDiagSCMatrix evals() const;
  vector<int> mosym() const;
  IndexOrder moorder() const;
  int rank() const;
  int full_rank() const;
  int nblocks() const;
  vector<int> nmo() const;
  vector<int> offsets() const;
  int to_full_space(const int i) const;
 
  size_t memory_in_use() const;
 
  void print(std::ostream&o=ExEnv::out0()) const;
  void print_summary(std::ostream& os) const;
 
private:
  std::string name_;               // String identifier for the orbital space
  
  Ref<GaussianBasisSet> basis_;    // The AO basis
  Ref<Integral> integral_;         // The integral factory
  RefSCMatrix coefs_;              // AO->MO transformation coefficients (nao by nmo matrix)
  RefDiagSCMatrix evals_;          // "eigenvalues" associated with the MOs
  RefSCDimension modim_;           // The MO dimension
  vector<int> mosym_;              // irrep of each orbital
 
  int rank_;          // The rank of this space
  int full_rank_;     // Rank of the full space, i.e. number of MOs
  int nblocks_;       // Number of blocks
  vector<int> nmo_;        // Number of MOs in each block
  vector<int> offsets_;    // Index of the first MO in each block relative to the first MO of that block in full space
  vector<int> map_to_full_space_;  // Full-space index
 
  IndexOrder moorder_;
 
  // checks mosym_ for irrep indices outside of the allowed range
  void check_mosym() const;
 
  // determines offsets_ and nmo_ from nfzc, nfzv, and evals
  void frozen_to_blockinfo(const int nfzc, const int nfzv, const RefDiagSCMatrix& evals);
 
  // computes coefficient matrix from the full coefficient matrix. If moorder_ == energy
  // then the MO vectors will be sorted by their eigenvalues
  void full_coefs_to_coefs(const RefSCMatrix& full_coefs, const RefDiagSCMatrix& evals);
 
  // initialize the object
  void init();
  
  // sorting functions borrowed from mbpt.cc
  static void dquicksort(double *item,int *index,int n);
  static void dqs(double *item,int *index,int left,int right);
  
};
 
}
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: