Psi4
ccenergy/Local.h
Go to the documentation of this file.
1 /*
2  * @BEGIN LICENSE
3  *
4  * Psi4: an open-source quantum chemistry software package
5  *
6  * Copyright (c) 2007-2017 The Psi4 Developers.
7  *
8  * The copyrights for code used from other parties are included in
9  * the corresponding files.
10  *
11  * This file is part of Psi4.
12  *
13  * Psi4 is free software; you can redistribute it and/or modify
14  * it under the terms of the GNU Lesser General Public License as published by
15  * the Free Software Foundation, version 3.
16  *
17  * Psi4 is distributed in the hope that it will be useful,
18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20  * GNU Lesser General Public License for more details.
21  *
22  * You should have received a copy of the GNU Lesser General Public License along
23  * with Psi4; if not, write to the Free Software Foundation, Inc.,
24  * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25  *
26  * @END LICENSE
27  */
28 
34 #ifndef _psi_src_bin_ccenergy_local_h
35 #define _psi_src_bin_ccenergy_local_h
36 
37 namespace psi { namespace ccenergy {
38 
39 struct Local {
40  int natom;
41  int nso;
42  int nocc;
43  int nvir;
44  int *aostart;
45  int *aostop;
46  int **domain;
47  int **pairdomain;
50  int *weak_pairs;
51  double ***V;
52  double ***W;
53  double *eps_occ;
54  double **eps_vir;
55  double cutoff;
56  std::string method;
57  std::string weakp;
60  double cphf_cutoff;
62  std::string pairdef;
63 };
64 
65 }} // namespace psi::ccenergy
66 
67 #endif // _psi_src_bin_ccenergy_local_h
double weak_pair_energy
Definition: ccenergy/Local.h:59
double *** W
Definition: ccenergy/Local.h:52
int freeze_core
Definition: ccenergy/Local.h:61
int nso
Definition: ccenergy/Local.h:41
int filter_singles
Definition: ccenergy/Local.h:58
std::string method
Definition: ccenergy/Local.h:56
int natom
Definition: ccenergy/Local.h:40
double ** eps_vir
Definition: ccenergy/Local.h:54
double *** V
Definition: ccenergy/Local.h:51
int * weak_pairs
Definition: ccenergy/Local.h:50
int * aostop
Definition: ccenergy/Local.h:45
double * eps_occ
Definition: ccenergy/Local.h:53
int * aostart
Definition: ccenergy/Local.h:44
int nocc
Definition: ccenergy/Local.h:42
Definition: ccenergy/Local.h:39
int ** domain
Definition: ccenergy/Local.h:46
int * pairdom_len
Definition: ccenergy/Local.h:48
double cutoff
Definition: ccenergy/Local.h:55
std::string pairdef
Definition: ccenergy/Local.h:62
std::string weakp
Definition: ccenergy/Local.h:57
int nvir
Definition: ccenergy/Local.h:43
double cphf_cutoff
Definition: ccenergy/Local.h:60
int * pairdom_nrlen
Definition: ccenergy/Local.h:49
int ** pairdomain
Definition: ccenergy/Local.h:47