MPQC  3.0.0-alpha
psiqtorder.h
1 //
2 // psiqtorder.h
3 //
4 // Copyright (C) 2008 Martin Torheyden
5 //
6 // Author: Martin Torheyden <mtorhey@vt.edu>
7 //
8 // This file is part of the SC Toolkit.
9 //
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22 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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24 // The U.S. Government is granted a limited license as per AL 91-7.
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26 
27 #ifndef PSIQTORDER_H_
28 #define PSIQTORDER_H_
29 
30 #include <vector>
31 #include <math/scmat/matrix.h>
32 #include <math/scmat/blocked.h>
33 
34 namespace sc {
35 
52  std::vector<unsigned int> index_map_symmtocorrorder(const std::vector<unsigned int> &class1,
53  const std::vector<unsigned int> &class2,
54  const std::vector<unsigned int> &class3,
55  const std::vector<unsigned int> &class4,
56  const std::vector<unsigned int> &class5);
57 
59  std::vector<unsigned int> index_map_inverse(const std::vector<unsigned int>& map);
60 
61 }
62 
63 #endif /*PSIQTORDER_H_*/
sc::map
std::vector< int > map(const GaussianBasisSet &B, const GaussianBasisSet &A)
same as operator<<, except A does not have to be contained in B, map[a] = -1 if function a is not in ...
sc::index_map_inverse
std::vector< unsigned int > index_map_inverse(const std::vector< unsigned int > &map)
inverts an (isomorphic) index map that maps [0,n) onto itself
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
sc::index_map_symmtocorrorder
std::vector< unsigned int > index_map_symmtocorrorder(const std::vector< unsigned int > &class1, const std::vector< unsigned int > &class2, const std::vector< unsigned int > &class3, const std::vector< unsigned int > &class4, const std::vector< unsigned int > &class5)
Returns map from symmetry-blocked orbitals to correlated-order orbitals.

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