Psi4
ccenergy/MOInfo.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_moinfo_h
35 #define _psi_src_bin_ccenergy_moinfo_h
36 
37 #include <string>
38 #include <vector>
39 
40 namespace psi { namespace ccenergy {
41 
42 struct MOInfo {
43  int nirreps; /* no. of irreducible representations */
44  int nmo; /* no. of molecular orbitals */
45  int nso; /* no. of symmetry orbitals */
46  int nao; /* no. of atomic orbitals */
47  int *sopi; /* no. of SOs per irrep (only used in AO-based algorithm) */
48  int *sosym; /* SO symmetry (Pitzer) */
49  int *orbspi; /* no. of MOs per irrep */
50  int *clsdpi; /* no. of closed-shells per irrep excl. frdocc */
51  int *openpi; /* no. of open-shells per irrep */
52  int *uoccpi; /* no. of unoccupied orbitals per irr. ex. fruocc */
53  int *frdocc; /* no. of frozen core orbitals per irrep */
54  int *fruocc; /* no. of frozen unoccupied orbitals per irrep */
55  int nvirt; /* total no. of virtual orbitals */
56  std::vector<std::string> labels; /* irrep labels */
57  int *occpi; /* no. of occupied orbs. (incl. open) per irrep */
58  int *aoccpi; /* no. of alpha occupied orbs. (incl. open) per irrep */
59  int *boccpi; /* no. of beta occupied orbs. (incl. open) per irrep */
60  int *virtpi; /* no. of virtual orbs. (incl. open) per irrep */
61  int *avirtpi; /* no. of alpha virtual orbs. (incl. open) per irrep */
62  int *bvirtpi; /* no. of beta virtual orbs. (incl. open) per irrep */
63  int *occ_sym; /* relative occupied index symmetry */
64  int *aocc_sym; /* relative alpha occupied index symmetry */
65  int *bocc_sym; /* relative beta occupied index symmetry */
66  int *vir_sym; /* relative virtual index symmetry */
67  int *avir_sym; /* relative alpha virtual index symmetry */
68  int *bvir_sym; /* relative beta virtual index symmetry */
69 
70  int *occ_off; /* occupied orbital offsets within each irrep */
71  int *aocc_off; /* alpha occupied orbital offsets within each irrep */
72  int *bocc_off; /* beta occupied orbital offsets within each irrep */
73  int *vir_off; /* virtual orbital offsets within each irrep */
74  int *avir_off; /* alpha virtual orbital offsets within each irrep */
75  int *bvir_off; /* beta virtual orbital offsets within each irrep */
76  int *cc_occ; /* QT->CC active occupied reordering array */
77  int *cc_aocc; /* QT->CC alpha active occupied reordering array */
78  int *cc_bocc; /* QT->CC beta active occupied reordering array */
79  int *cc_vir; /* QT->CC active virtiual reordering array */
80  int *cc_avir; /* QT->CC alpha active virtiual reordering array */
81  int *cc_bvir; /* QT->CC beta active virtiual reordering array */
82  int *qt_occ; /* CC->QT active occupied reordering array */
83  int *qt_aocc; /* CC->QT alpha active occupied reordering array */
84  int *qt_bocc; /* CC->QT beta active occupied reordering array */
85  int *qt_vir; /* CC->QT active virtiual reordering array */
86  int *qt_avir; /* CC->QT alpha active virtiual reordering array */
87  int *qt_bvir; /* CC->QT beta active virtiual reordering array */
88 
89  int *pitzer2qt; /* Pitzer -> QT translation array */
90  int *qt2pitzer; /* QT -> Pitzer translation array */
91 
92  int *pitzer2qt_a; /* Pitzer -> QT translation array for alpha orbitals */
93  int *qt2pitzer_a; /* QT -> Pitzer translation array for alpha orbitals */
94  int *pitzer2qt_b; /* Pitzer -> QT translation array for beta orbitals */
95  int *qt2pitzer_b; /* QT -> Pitzer translation array for beta orbitals */
96 
97  int iter; /* Current CCSD iteration */
98  double conv; /* Current convergence level */
99  double enuc; /* Nuclear repulsion energy */
100  double emp2; /* MP2 energy */
101  double emp2_ss; /* Same-spin MP2 correlation energy*/
102  double emp2_os; /* Opposite-spin MP2 correlation energy*/
103  double escf; /* SCF energy (from wfn) */
104  double eref; /* Reference energy (file100) */
105  double ecc; /* Current coupled cluster correlation energy */
106  double ecc_ss; /* Same-spin coupled cluster correlation energy*/
107  double ecc_os; /* Opposite-spin coupled cluster energy*/
108  double t1diag; /* Standard open- or closed-shell T1 diagnostic */
109  double d1diag; /* Janssen and Nielsen's D1 Diagnostic */
110  double new_d1diag; /* Lee's modified D1 Diagnostic */
111  double d2diag; /* Nielsen and Janssen's D2 Diagnostic */
112  double ***Cv; /* Virtual orbital transformation matrix (for AO-basis B terms) */
113  double ***Cav; /* UHF alpha virtual orbital transformation matrix (for AO-basis B terms) */
114  double ***Cbv; /* UHF beta virtual orbital transformation matrix (for AO-basis B terms) */
115  double ***Co; /* Occupied orbital transformation matrix (for AO-basis B terms) */
116  double ***Cao; /* UHF alpha occupied orbital transformation matrix (for AO-basis B terms) */
117  double ***Cbo; /* UHF beta occupied orbital transformation matrix (for AO-basis B terms) */
118 };
119 
120 }} // namespace psi::ccenergy
121 
122 #endif // _psi_src_bin_ccenergy_moinfo_h
std::vector< std::string > labels
Definition: ccenergy/MOInfo.h:56
int * qt_bvir
Definition: ccenergy/MOInfo.h:87
double emp2_ss
Definition: ccenergy/MOInfo.h:101
int * vir_off
Definition: ccenergy/MOInfo.h:73
double conv
Definition: ccenergy/MOInfo.h:98
int * aocc_sym
Definition: ccenergy/MOInfo.h:64
int * avirtpi
Definition: ccenergy/MOInfo.h:61
double *** Cav
Definition: ccenergy/MOInfo.h:113
int nirreps
Definition: ccenergy/MOInfo.h:43
double emp2_os
Definition: ccenergy/MOInfo.h:102
int * orbspi
Definition: ccenergy/MOInfo.h:49
int * cc_occ
Definition: ccenergy/MOInfo.h:76
int * bvir_off
Definition: ccenergy/MOInfo.h:75
int * bocc_off
Definition: ccenergy/MOInfo.h:72
int * pitzer2qt_b
Definition: ccenergy/MOInfo.h:94
int * cc_aocc
Definition: ccenergy/MOInfo.h:77
int iter
Definition: ccenergy/MOInfo.h:97
int * pitzer2qt
Definition: ccenergy/MOInfo.h:89
int * fruocc
Definition: ccenergy/MOInfo.h:54
int nmo
Definition: ccenergy/MOInfo.h:44
int * bvirtpi
Definition: ccenergy/MOInfo.h:62
int * vir_sym
Definition: ccenergy/MOInfo.h:66
double *** Co
Definition: ccenergy/MOInfo.h:115
double d1diag
Definition: ccenergy/MOInfo.h:109
int * qt2pitzer
Definition: ccenergy/MOInfo.h:90
int * sosym
Definition: ccenergy/MOInfo.h:48
int * cc_bvir
Definition: ccenergy/MOInfo.h:81
int * clsdpi
Definition: ccenergy/MOInfo.h:50
double *** Cv
Definition: ccenergy/MOInfo.h:112
int * uoccpi
Definition: ccenergy/MOInfo.h:52
double new_d1diag
Definition: ccenergy/MOInfo.h:110
int * qt_avir
Definition: ccenergy/MOInfo.h:86
int * avir_off
Definition: ccenergy/MOInfo.h:74
int * boccpi
Definition: ccenergy/MOInfo.h:59
int * occ_sym
Definition: ccenergy/MOInfo.h:63
double eref
Definition: ccenergy/MOInfo.h:104
int * qt_aocc
Definition: ccenergy/MOInfo.h:83
int * cc_vir
Definition: ccenergy/MOInfo.h:79
Definition: ccenergy/MOInfo.h:42
double *** Cbv
Definition: ccenergy/MOInfo.h:114
int * pitzer2qt_a
Definition: ccenergy/MOInfo.h:92
int * qt2pitzer_b
Definition: ccenergy/MOInfo.h:95
double ecc_os
Definition: ccenergy/MOInfo.h:107
int * occ_off
Definition: ccenergy/MOInfo.h:70
int * qt_vir
Definition: ccenergy/MOInfo.h:85
int * cc_bocc
Definition: ccenergy/MOInfo.h:78
double ecc
Definition: ccenergy/MOInfo.h:105
int * cc_avir
Definition: ccenergy/MOInfo.h:80
int * qt_occ
Definition: ccenergy/MOInfo.h:82
int nso
Definition: ccenergy/MOInfo.h:45
int nao
Definition: ccenergy/MOInfo.h:46
int * occpi
Definition: ccenergy/MOInfo.h:57
int * aocc_off
Definition: ccenergy/MOInfo.h:71
double escf
Definition: ccenergy/MOInfo.h:103
double *** Cbo
Definition: ccenergy/MOInfo.h:117
int * qt_bocc
Definition: ccenergy/MOInfo.h:84
double ecc_ss
Definition: ccenergy/MOInfo.h:106
int * openpi
Definition: ccenergy/MOInfo.h:51
int * bvir_sym
Definition: ccenergy/MOInfo.h:68
double emp2
Definition: ccenergy/MOInfo.h:100
int * bocc_sym
Definition: ccenergy/MOInfo.h:65
int * frdocc
Definition: ccenergy/MOInfo.h:53
int nvirt
Definition: ccenergy/MOInfo.h:55
double enuc
Definition: ccenergy/MOInfo.h:99
double d2diag
Definition: ccenergy/MOInfo.h:111
int * virtpi
Definition: ccenergy/MOInfo.h:60
int * aoccpi
Definition: ccenergy/MOInfo.h:58
int * avir_sym
Definition: ccenergy/MOInfo.h:67
double t1diag
Definition: ccenergy/MOInfo.h:108
int * qt2pitzer_a
Definition: ccenergy/MOInfo.h:93
int * sopi
Definition: ccenergy/MOInfo.h:47
double *** Cao
Definition: ccenergy/MOInfo.h:116