2
int nirreps; /* no. of irreducible representations */
3
int nmo; /* no. of molecular orbitals */
4
int noeints; /* no. unique one-electron integrals (ex. fruocc) */
5
int iopen; /* 0=closed shell; >0=open shell */
6
int *orbspi; /* no. of MOs per irrep */
7
int *clsdpi; /* no. of closed-shells per irrep ex. frdocc */
8
int *openpi; /* no. of open-shells per irrep */
9
int *uoccpi; /* no. of unoccupied orbitals per irrep ex. fruocc */
10
int *frdocc; /* no. of frozen core orbitals per irrep */
11
int *fruocc; /* no. of frozen unoccupied orbitals per irrep */
12
char **labels; /* irrep labels */
13
int nfzc; /* total no. of frozen core orbitals */
14
int nfzv; /* total no. of frozen virtual orbitals */
15
int nactive; /* total no. of active orbitals */
16
int *orbsym; /* QT-ordered orbital symmetry array */
18
int *occ; /* boolean array for active occ. orbs. */
19
int *aocc; /* boolean array for active occ. orbs. */
20
int *bocc; /* boolean array for active occ. orbs. */
21
int *vir; /* boolean array for active virt. orbs. */
22
int *avir; /* boolean array for active virt. orbs. */
23
int *bvir; /* boolean array for active virt. orbs. */
24
int *socc; /* boolean array for active socc. orbs. */
25
int *all_occ; /* boolean array for occ. orbs. (in the full space) */
26
int *all_aocc; /* boolean array for occ. orbs. (in the full space) */
27
int *all_bocc; /* boolean array for occ. orbs. (in the full space) */
28
int *all_vir; /* boolean array for virt. orbs. (in the full space) */
29
int *all_avir; /* boolean array for virt. orbs. (in the full space) */
30
int *all_bvir; /* boolean array for virt. orbs. (in the full space) */
31
int *all_socc; /* boolean array for socc. orbs. (in the full space) */
32
int *frozen; /* boolean array for frz. orbs (in the full space) */
34
int *cc_occ; /* QT->CC active occupied reordering array */
35
int *cc_aocc; /* QT->CC active occupied reordering array */
36
int *cc_bocc; /* QT->CC active occupied reordering array */
37
int *cc_vir; /* QT->CC active virtiual reordering array */
38
int *cc_avir; /* QT->CC active virtiual reordering array */
39
int *cc_bvir; /* QT->CC active virtiual reordering array */
40
int *cc_allocc; /* QT->CC all occupied reordering array */
41
int *cc_allaocc; /* QT->CC all occupied reordering array */
42
int *cc_allbocc; /* QT->CC all occupied reordering array */
43
int *cc_allvir; /* QT->CC all virtual reordering array */
44
int *cc_allavir; /* QT->CC all virtual reordering array */
45
int *cc_allbvir; /* QT->CC all virtual reordering array */
47
int *qt_occ; /* CC->QT active occupied reordering array */
48
int *qt_aocc; /* CC->QT active occupied reordering array */
49
int *qt_bocc; /* CC->QT active occupied reordering array */
50
int *qt_vir; /* CC->QT active virtiual reordering array */
51
int *qt_avir; /* CC->QT active virtiual reordering array */
52
int *qt_bvir; /* CC->QT active virtiual reordering array */
53
int *qt_allocc; /* CC->QT all occupied reordering array */
54
int *qt_allaocc; /* CC->QT all occupied reordering array */
55
int *qt_allbocc; /* CC->QT all occupied reordering array */
56
int *qt_allvir; /* CC->QT all virtual reordering array */
57
int *qt_allavir; /* CC->QT all virtual reordering array */
58
int *qt_allbvir; /* CC->QT all virtual reordering array */
60
int *occ_sym; /* CC active occupied index symmetry */
61
int *aocc_sym; /* CC active occupied index symmetry */
62
int *bocc_sym; /* CC active occupied index symmetry */
63
int *vir_sym; /* CC active virtual index symmetry */
64
int *avir_sym; /* CC active virtual index symmetry */
65
int *bvir_sym; /* CC active virtual index symmetry */
66
int *allocc_sym; /* CC all occupied index symmetry */
67
int *allaocc_sym; /* CC all occupied index symmetry */
68
int *allbocc_sym; /* CC all occupied index symmetry */
69
int *allvir_sym; /* CC all virtual index symmetry */
70
int *allavir_sym; /* CC all virtual index symmetry */
71
int *allbvir_sym; /* CC all virtual index symmetry */
73
int *occpi; /* no. of occupied orbs. (incl. open) per irrep */
74
int *aoccpi; /* no. of occupied orbs. (incl. open) per irrep */
75
int *boccpi; /* no. of occupied orbs. (incl. open) per irrep */
76
int *virtpi; /* no. of virtual orbs. (incl. open) per irrep */
77
int *avirtpi; /* no. of virtual orbs. (incl. open) per irrep */
78
int *bvirtpi; /* no. of virtual orbs. (incl. open) per irrep */
79
int *all_occpi; /* no. of occ. orbs. (incl. open and fzc) per irrep */
80
int *all_aoccpi; /* no. of occ. orbs. (incl. open and fzc) per irrep */
81
int *all_boccpi; /* no. of occ. orbs. (incl. open and fzc) per irrep */
82
int *all_virtpi; /* no. of virt. orbs. (incl. open and fzc) per irrep */
83
int *all_avirtpi; /* no. of virt. orbs. (incl. open and fzc) per irrep */
84
int *all_bvirtpi; /* no. of virt. orbs. (incl. open and fzc) per irrep */
86
int *occ_off; /* active occ. orbital offsets within each irrep */
87
int *aocc_off; /* active occ. orbital offsets within each irrep */
88
int *bocc_off; /* active occ. orbital offsets within each irrep */
89
int *vir_off; /* active virt. orbital offsets within each irrep */
90
int *avir_off; /* active virt. orbital offsets within each irrep */
91
int *bvir_off; /* active virt. orbital offsets within each irrep */
92
int *all_occ_off; /* all occ. orbital offsets within each irrep */
93
int *all_aocc_off; /* all occ. orbital offsets within each irrep */
94
int *all_bocc_off; /* all occ. orbital offsets within each irrep */
95
int *all_vir_off; /* all virt. orbital offsets within each irrep */
96
int *all_avir_off; /* all virt. orbital offsets within each irrep */
97
int *all_bvir_off; /* all virt. orbital offsets within each irrep */
99
double enuc; /* Nuclear repulsion energy */
100
double efzc; /* Frozen core energy */
101
double eref; /* The reference energy (computed here) */
added
removed
src/bin/ccsort/MOInfo.h
