MPQC  3.0.0-alpha
transform.h
1 //
2 // transform.h
3 //
4 // Copyright (C) 2009 Edward Valeev
5 //
6 // Author: Edward Valeev <evaleev@vt.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 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
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 #ifndef _mpqc_src_lib_chemistry_qc_lcao_transform_h
29 #define _mpqc_src_lib_chemistry_qc_lcao_transform_h
30 
31 
32 namespace sc {
33 
34  struct MOIntsTransform {
35 
37  struct StoreMethod {
38  enum type { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
39  };
41  enum StorageType {StorageType_First=0, StorageType_Last=1,
42  StorageType_12=0, StorageType_13=1};
45  TwoBodyTransformType_ixjy=0, TwoBodyTransformType_ikjy=1,
46  TwoBodyTransformType_ijxy=2, TwoBodyTransformType_iRjS=3,
47  TwoBodyTransformType_ixjy_df=4,
48  TwoBodyTransformType_ijR=5,
49  TwoBodyTransformType_First=TwoBodyTransformType_ixjy,
50  TwoBodyTransformType_Last=TwoBodyTransformType_ijR
51  };
52  };
53 
54 } // end of namespace sc
55 
56 #endif // end of header guard
57 
58 
59 // Local Variables:
60 // mode: c++
61 // c-file-style: "CLJ-CONDENSED"
62 // End:
sc::MOIntsTransform::StorageType
StorageType
How integrals are stored. Type_13 means (ix|jy) integrals are stored as (ij|xy)
Definition: transform.h:41
sc::MOIntsTransform::TwoBodyTransformType
TwoBodyTransformType
enumerates all known 4-center transform types
Definition: transform.h:44
sc::MOIntsTransform
Definition: transform.h:34
sc::MOIntsTransform::StoreMethod
Describes the method of storing transformed MO integrals.
Definition: transform.h:37
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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