2
int nirreps; /* no. of irreducible representations */
3
int nmo; /* no. of molecular orbitals */
4
int nactive; /* no. of active orbitals */
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 excl. frdocc */
8
int *openpi; /* no. of open-shells per irrep */
9
int *uoccpi; /* no. of unoccupied orbitals per irrep excl. 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 nclsd; /* total no. of closd shells excl. frdocc */
16
int nopen; /* total no. of open shells */
17
int nuocc; /* total no. of unoccupied shells excl. fruocc */
18
int *occ_sym; /* active occupied index symmetry */
19
int *aocc_sym; /* alpha active occupied index symmetry */
20
int *bocc_sym; /* beta active occupied index symmetry */
21
int *vir_sym; /* active virtual index symmetry */
22
int *avir_sym; /* alpha active virtual index symmetry */
23
int *bvir_sym; /* beta active virtual index symmetry */
24
int *occpi; /* no. of active occ. orbs. (incl. open) per irrep */
25
int *aoccpi; /* no. of alpha active occ. orbs. (incl. open) per irrep */
26
int *boccpi; /* no. of beta active occ. orbs. (incl. open) per irrep */
27
int *virtpi; /* no. of active virt. orbs. (incl. open) per irrep */
28
int *avirtpi; /* no. of alpha active virt. orbs. (incl. open) per irrep */
29
int *bvirtpi; /* no. of beta active virt. orbs. (incl. open) per irrep */
30
int *occ_off; /* occupied orbital offsets within each irrep */
31
int *aocc_off; /* alpha occupied orbital offsets within each irrep */
32
int *bocc_off; /* beta occupied orbital offsets within each irrep */
33
int *vir_off; /* virtual orbital offsets within each irrep */
34
int *avir_off; /* alpha virtual orbital offsets within each irrep */
35
int *bvir_off; /* beta virtual orbital offsets within each irrep */
36
int *cc_occ; /* QT->CC active occupied reordering array */
37
int *cc_aocc; /* QT->CC alpha active occupied reordering array */
38
int *cc_bocc; /* QT->CC beta active occupied reordering array */
39
int *cc_vir; /* QT->CC active virtiual reordering array */
40
int *cc_avir; /* QT->CC alpha active virtiual reordering array */
41
int *cc_bvir; /* QT->CC beta active virtiual reordering array */
42
int *qt_occ; /* CC->QT active occupied reordering array */
43
int *qt_aocc; /* CC->QT alpha active occupied reordering array */
44
int *qt_bocc; /* CC->QT beta active occupied reordering array */
45
int *qt_vir; /* CC->QT active virtiual reordering array */
46
int *qt_avir; /* CC->QT alpha active virtiual reordering array */
47
int *qt_bvir; /* CC->QT beta active virtiual reordering array */
48
double enuc; /* Nuclear repulsion energy */
49
double escf; /* SCF energy from chkpt */
50
double eref; /* Reference energy */
51
double ecc; /* CC energy from ccenergy */
52
double **opdm; /* Onepdm in the full (fzc+clsd+socc+uocc) space */
53
double **opdm_a; /* Alpha Onepdm in the full (fzc+clsd+socc+uocc) space */
54
double **opdm_b; /* Beta Onepdm in the full (fzc+clsd+socc+uocc) space */
55
double **I; /* Lagrangian matrix in the full space */
56
double **I_a; /* Alpha Lagrangian matrix in the full space */
57
double **I_b; /* Beta Lagrangian matrix in the full space */