2
int nmo; /* no. of MOs */
3
int nso; /* no. of symmetry adapted MOs */
4
int nirreps; /* no. of irreducible representations */
5
int nfzdocc; /* no. of frozen occupied MOs */
6
int nfzvirt; /* no. of frozen virtual MOs */
7
int nactmo; /* no. of active MOs */
8
int nactdocc; /* no. of active occupied MOs */
9
int nactvirt; /* no. of active virtual MOs */
10
int ndocc; /* no. of all occupied MOs */
11
int nvirt; /* no. of all virtual MOs */
12
int *fzdoccpi; /* frozen occupied MOs per irrep */
13
int *fzvirtpi; /* frozen virtual MOs per irrep */
14
int *actdoccpi; /* active occupied MOs per irrep */
15
int *actdoccsym; /* active occupied MOs symmetry */
16
int *actvirtpi; /* active virtual MOs per irrep */
17
int *actvirtsym; /* active virtual MOs symmetry */
18
int *doccpi; /* all occupied MOs per irrep */
19
int *virtpi; /* all virtual MOs per irrep */
20
int *mopi; /* all MOs per irrep */
21
int *ioff; /* ioff array */
22
double Enuc; /* Nuclear repulsion energy */
23
double Escf; /* SCF energy */
24
double *scfevals; /* SCF eigenvalues */
25
char **irreplabels; /* irrep labels */
26
int *docc_off; /* occupied orbital offsets within each irrep */
27
int *virt_off; /* virtual orbital offsets within each irrep */
28
int *qt_docc; /* CC->QT active occupied reordering array */
29
int *qt_virt; /* CC->QT active virtual reordering array */