moindexspace.h

00001 //
00002 // moindexspace.h
00003 //
00004 // Copyright (C) 2004 Edward Valeev
00005 //
00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
00007 // Maintainer: EV
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifdef __GNUG__
00029 #pragma interface
00030 #endif
00031 
00032 #ifndef _chemistry_qc_mbptr12_moindexspace_h
00033 #define _chemistry_qc_mbptr12_moindexspace_h
00034 
00035 #include <vector>
00036 #include <util/ref/ref.h>
00037 #include <util/state/statein.h>
00038 #include <util/state/stateout.h>
00039 #include <math/scmat/abstract.h>
00040 #include <util/state/statein.h>
00041 #include <chemistry/qc/basis/basis.h>
00042 
00043 using namespace std;
00044 
00045 namespace sc {
00046 
00055 class MOIndexSpace : virtual public SavableState {
00056 
00057 public:
00058 
00060   enum IndexOrder { symmetry = 0, energy = 1, undefined = 2 };
00061 
00062   MOIndexSpace(StateIn&);
00080   MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
00081                const Ref<GaussianBasisSet> basis, const Ref<Integral>& integral,
00082                const vector<int>& offsets, const vector<int>& nmopi,
00083                IndexOrder moorder = symmetry,
00084                const RefDiagSCMatrix& evals = 0);
00090   MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
00091                const Ref<GaussianBasisSet> basis, const Ref<Integral>& integral,
00092                const RefDiagSCMatrix& evals, int nfzc, int nfzv, IndexOrder moorder = energy);
00095   MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
00096                const Ref<GaussianBasisSet> basis, const Ref<Integral>& integral);
00097 
00100   MOIndexSpace(std::string name, const Ref<MOIndexSpace>& orig_space,
00101                const RefSCMatrix& new_coefs,
00102                const Ref<GaussianBasisSet>& new_basis);
00103   ~MOIndexSpace();
00104 
00105   void save_data_state(StateOut&);
00106 
00108   const std::string name() const;
00110   const Ref<GaussianBasisSet> basis() const;  
00112   Ref<Integral> integral() const;  
00114   const RefSCMatrix coefs() const;
00116   const RefDiagSCMatrix evals() const;
00118   vector<int> mosym() const;
00120   IndexOrder moorder() const;
00122   int rank() const;
00124   int full_rank() const;
00126   int nblocks() const;
00128   vector<int> nmo() const;
00130   vector<int> offsets() const;
00132   int to_full_space(const int i) const;
00133 
00135   size_t memory_in_use() const;
00136 
00138   void print(std::ostream&o=ExEnv::out0()) const;
00140   void print_summary(std::ostream& os) const;
00141 
00142 private:
00143   std::string name_;               // String identifier for the orbital space
00144   
00145   Ref<GaussianBasisSet> basis_;    // The AO basis
00146   Ref<Integral> integral_;         // The integral factory
00147   RefSCMatrix coefs_;              // AO->MO transformation coefficients (nao by nmo matrix)
00148   RefDiagSCMatrix evals_;          // "eigenvalues" associated with the MOs
00149   RefSCDimension modim_;           // The MO dimension
00150   vector<int> mosym_;              // irrep of each orbital
00151 
00152   int rank_;          // The rank of this space
00153   int full_rank_;     // Rank of the full space, i.e. number of MOs
00154   int nblocks_;       // Number of blocks
00155   vector<int> nmo_;        // Number of MOs in each block
00156   vector<int> offsets_;    // Index of the first MO in each block relative to the first MO of that block in full space
00157   vector<int> map_to_full_space_;  // Full-space index
00158 
00159   IndexOrder moorder_;
00160 
00161   // checks mosym_ for irrep indices outside of the allowed range
00162   void check_mosym() const;
00163 
00164   // determines offsets_ and nmo_ from nfzc, nfzv, and evals
00165   void frozen_to_blockinfo(const int nfzc, const int nfzv, const RefDiagSCMatrix& evals);
00166 
00167   // computes coefficient matrix from the full coefficient matrix. If moorder_ == energy
00168   // then the MO vectors will be sorted by their eigenvalues
00169   void full_coefs_to_coefs(const RefSCMatrix& full_coefs, const RefDiagSCMatrix& evals);
00170 
00171   // initialize the object
00172   void init();
00173   
00174   // sorting functions borrowed from mbpt.cc
00175   static void dquicksort(double *item,int *index,int n);
00176   static void dqs(double *item,int *index,int left,int right);
00177   
00178 };
00179 
00180 }
00181 
00182 #endif
00183 
00184 // Local Variables:
00185 // mode: c++
00186 // c-file-style: "CLJ"
00187 // End:
00188 
00189 

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