MPQC  2.3.1
moindexspace.h
1 //
2 // moindexspace.h
3 //
4 // Copyright (C) 2004 Edward Valeev
5 //
6 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
7 // Maintainer: EV
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
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19 // GNU Library General Public License for more details.
20 //
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22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27 
28 #ifdef __GNUG__
29 #pragma interface
30 #endif
31 
32 #ifndef _chemistry_qc_mbptr12_moindexspace_h
33 #define _chemistry_qc_mbptr12_moindexspace_h
34 
35 #include <vector>
36 #include <util/ref/ref.h>
37 #include <util/state/statein.h>
38 #include <util/state/stateout.h>
39 #include <math/scmat/abstract.h>
40 #include <util/state/statein.h>
41 #include <chemistry/qc/basis/basis.h>
42 
43 using namespace std;
44 
45 namespace sc {
46 
55 class MOIndexSpace : virtual public SavableState {
56 
57 public:
58 
60  enum IndexOrder { symmetry = 0, energy = 1, undefined = 2 };
61 
80  MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
81  const Ref<GaussianBasisSet> basis, const Ref<Integral>& integral,
82  const vector<int>& offsets, const vector<int>& nmopi,
83  IndexOrder moorder = symmetry,
84  const RefDiagSCMatrix& evals = 0);
90  MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
91  const Ref<GaussianBasisSet> basis, const Ref<Integral>& integral,
92  const RefDiagSCMatrix& evals, int nfzc, int nfzv, IndexOrder moorder = energy);
95  MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
96  const Ref<GaussianBasisSet> basis, const Ref<Integral>& integral);
97 
100  MOIndexSpace(std::string name, const Ref<MOIndexSpace>& orig_space,
101  const RefSCMatrix& new_coefs,
102  const Ref<GaussianBasisSet>& new_basis);
103  ~MOIndexSpace();
104 
106 
108  const std::string name() const;
110  const Ref<GaussianBasisSet> basis() const;
114  const RefSCMatrix coefs() const;
116  const RefDiagSCMatrix evals() const;
118  vector<int> mosym() const;
122  int rank() const;
124  int full_rank() const;
126  int nblocks() const;
128  vector<int> nmo() const;
130  vector<int> offsets() const;
132  int to_full_space(const int i) const;
133 
135  size_t memory_in_use() const;
136 
138  void print(std::ostream&o=ExEnv::out0()) const;
140  void print_summary(std::ostream& os) const;
141 
142 private:
143  std::string name_; // String identifier for the orbital space
144 
145  Ref<GaussianBasisSet> basis_; // The AO basis
146  Ref<Integral> integral_; // The integral factory
147  RefSCMatrix coefs_; // AO->MO transformation coefficients (nao by nmo matrix)
148  RefDiagSCMatrix evals_; // "eigenvalues" associated with the MOs
149  RefSCDimension modim_; // The MO dimension
150  vector<int> mosym_; // irrep of each orbital
151 
152  int rank_; // The rank of this space
153  int full_rank_; // Rank of the full space, i.e. number of MOs
154  int nblocks_; // Number of blocks
155  vector<int> nmo_; // Number of MOs in each block
156  vector<int> offsets_; // Index of the first MO in each block relative to the first MO of that block in full space
157  vector<int> map_to_full_space_; // Full-space index
158 
159  IndexOrder moorder_;
160 
161  // checks mosym_ for irrep indices outside of the allowed range
162  void check_mosym() const;
163 
164  // determines offsets_ and nmo_ from nfzc, nfzv, and evals
165  void frozen_to_blockinfo(const int nfzc, const int nfzv, const RefDiagSCMatrix& evals);
166 
167  // computes coefficient matrix from the full coefficient matrix. If moorder_ == energy
168  // then the MO vectors will be sorted by their eigenvalues
169  void full_coefs_to_coefs(const RefSCMatrix& full_coefs, const RefDiagSCMatrix& evals);
170 
171  // initialize the object
172  void init();
173 
174  // sorting functions borrowed from mbpt.cc
175  static void dquicksort(double *item,int *index,int n);
176  static void dqs(double *item,int *index,int left,int right);
177 
178 };
179 
180 }
181 
182 #endif
183 
184 // Local Variables:
185 // mode: c++
186 // c-file-style: "CLJ"
187 // End:
188 
189 
Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combina...
Definition: moindexspace.h:55
vector< int > offsets() const
Returns the full-space index of the first orbital in each block.
int nblocks() const
Returns the number of blocks.
size_t memory_in_use() const
Returns how much "significant" (i.e. O^2) memory this object uses.
vector< int > nmo() const
Returns the number of orbitals in each block.
const RefDiagSCMatrix evals() const
Returns the "eigenvalues" matrix.
void print(std::ostream &o=ExEnv::out0()) const
Prints out this.
int to_full_space(const int i) const
Returns the full-space index.
const Ref< GaussianBasisSet > basis() const
Returns the AO basis set.
int rank() const
Returns the rank of the space.
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)
This constructor should be used when the MOIndexSpace object is a subspace of a full orbital space.
MOIndexSpace(std::string name, const Ref< MOIndexSpace > &orig_space, const RefSCMatrix &new_coefs, const Ref< GaussianBasisSet > &new_basis)
This constructor is a true hack introduced because I have no idea how to construct what I need.
int full_rank() const
Returns the rank of the full space.
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)
This function constructs an MOIndexSpace from (blocked) space full_coefs.
void print_summary(std::ostream &os) const
Produces a short summary.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
const RefSCMatrix coefs() const
Returns the coefficient matrix.
IndexOrder moorder() const
Returns the order of the orbitals.
vector< int > mosym() const
Returns the orbital symmetry array.
MOIndexSpace(std::string name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &integral)
This constructor should be used when the MOIndexSpace object is the full orbital space.
Ref< Integral > integral() const
Returns the integral factory used to instantiate the coefficient matrix.
IndexOrder
Describes the ordering of indices.
Definition: moindexspace.h:60
const std::string name() const
Returns the name of this MOIndexSpace.
The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
Definition: matrix.h:380
The RefSCDimension class is a smart pointer to an SCDimension specialization.
Definition: dim.h:156
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition: matrix.h:135
Base class for objects that can save/restore state.
Definition: state.h:46
Restores objects that derive from SavableState.
Definition: statein.h:70
Serializes objects that derive from SavableState.
Definition: stateout.h:61

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