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) 2007-2018 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 #include <string>
35 
36 namespace psi {
37 namespace cclambda {
38 
39 struct Local {
40  int nso;
41  int nocc;
42  int nvir;
43  int *aostart;
44  int *aostop;
45  int **domain;
46  int **pairdomain;
49  int *weak_pairs;
50  double ***V;
51  double ***W;
52  double *eps_occ;
53  double **eps_vir;
54  double cutoff;
55  std::string method;
56  std::string weakp;
58  double cphf_cutoff;
59  std::string freeze_core;
60  std::string pairdef;
61 };
62 
63 } // namespace cclambda
64 } // namespace psi
std::string weakp
Definition: cclambda/Local.h:56
int ** domain
Definition: cclambda/Local.h:45
int nvir
Definition: cclambda/Local.h:42
Definition: cclambda/Local.h:39
double * eps_occ
Definition: cclambda/Local.h:52
std::string freeze_core
Definition: cclambda/Local.h:59
double cphf_cutoff
Definition: cclambda/Local.h:58
int ** pairdomain
Definition: cclambda/Local.h:46
double cutoff
Definition: cclambda/Local.h:54
int filter_singles
Definition: cclambda/Local.h:57
int nocc
Definition: cclambda/Local.h:41
int * pairdom_nrlen
Definition: cclambda/Local.h:48
std::string pairdef
Definition: cclambda/Local.h:60
int * aostart
Definition: cclambda/Local.h:43
int * pairdom_len
Definition: cclambda/Local.h:47
int nso
Definition: cclambda/Local.h:40
double *** W
Definition: cclambda/Local.h:51
double *** V
Definition: cclambda/Local.h:50
int * aostop
Definition: cclambda/Local.h:44
std::string method
Definition: cclambda/Local.h:55
PsiReturnType cclambda(SharedWavefunction, Options &)
double ** eps_vir
Definition: cclambda/Local.h:53
int * weak_pairs
Definition: cclambda/Local.h:49