Psi4
cclambda/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 program is free software; you can redistribute it and/or modify
12  * it under the terms of the GNU General Public License as published by
13  * the Free Software Foundation; either version 2 of the License, or
14  * (at your option) any later version.
15  *
16  * This program 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 General Public License for more details.
20  *
21  * You should have received a copy of the GNU General Public License along
22  * with this program; if not, write to the Free Software Foundation, Inc.,
23  * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24  *
25  * @END LICENSE
26  */
27 
33 #include <string>
34 
35 namespace psi { namespace cclambda {
36 
37 struct Local {
38  int nso;
39  int nocc;
40  int nvir;
41  int *aostart;
42  int *aostop;
43  int **domain;
44  int **pairdomain;
47  int *weak_pairs;
48  double ***V;
49  double ***W;
50  double *eps_occ;
51  double **eps_vir;
52  double cutoff;
53  std::string method;
54  std::string weakp;
56  double cphf_cutoff;
57  std::string freeze_core;
58  std::string pairdef;
59 };
60 
61 }} // namespace psi::cclambda
std::string weakp
Definition: cclambda/Local.h:54
int ** domain
Definition: cclambda/Local.h:43
int nvir
Definition: cclambda/Local.h:40
Definition: cclambda/Local.h:37
double * eps_occ
Definition: cclambda/Local.h:50
std::string freeze_core
Definition: cclambda/Local.h:57
double cphf_cutoff
Definition: cclambda/Local.h:56
int ** pairdomain
Definition: cclambda/Local.h:44
double cutoff
Definition: cclambda/Local.h:52
int filter_singles
Definition: cclambda/Local.h:55
int nocc
Definition: cclambda/Local.h:39
int * pairdom_nrlen
Definition: cclambda/Local.h:46
std::string pairdef
Definition: cclambda/Local.h:58
int * aostart
Definition: cclambda/Local.h:41
int * pairdom_len
Definition: cclambda/Local.h:45
int nso
Definition: cclambda/Local.h:38
double *** W
Definition: cclambda/Local.h:49
double *** V
Definition: cclambda/Local.h:48
int * aostop
Definition: cclambda/Local.h:42
std::string method
Definition: cclambda/Local.h:53
PsiReturnType cclambda(SharedWavefunction, Options &)
double ** eps_vir
Definition: cclambda/Local.h:51
int * weak_pairs
Definition: cclambda/Local.h:47