MPQC 3.0.0-alpha
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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//
10// The SC Toolkit is free software; you can redistribute it and/or modify
11// it under the terms of the GNU Library General Public License as published by
12// the Free Software Foundation; either version 2, or (at your option)
13// any later version.
14//
15// The SC Toolkit is distributed in the hope that it will be useful,
16// but WITHOUT ANY WARRANTY; without even the implied warranty of
17// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18// GNU Library General Public License for more details.
19//
20// You should have received a copy of the GNU Library General Public License
21// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
22// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
23//
24// The U.S. Government is granted a limited license as per AL 91-7.
25//
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
34namespace 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_*/
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 ...
Contains all MPQC code up to version 3.
Definition mpqcin.h:14
std::vector< unsigned int > index_map_inverse(const std::vector< unsigned int > &map)
inverts an (isomorphic) index map that maps [0,n) onto itself
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.

Generated at Wed Sep 25 2024 02:45:30 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.12.0.