2
int nirreps; /* no. of irreducible representations */
3
int nmo; /* no. of molecular orbitals */
4
int nso; /* no. of symmetry orbitals */
5
int *orbspi; /* no. of MOs per irrep */
6
int *clsdpi; /* no. of closed-shells per irrep */
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int *openpi; /* no. of open-shells per irrep */
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int *uoccpi; /* no. of unoccupied orbitals per irrep */
9
int *frdocc; /* no. of frozen core orbitals per irrep */
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int *fruocc; /* no. of frozen unoccupied orbitals per irrep */
11
char **labels; /* irrep labels */
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int *occpi; /* no. of occupied orbs. (incl. open) per irrep */
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int *aoccpi; /* no. of alpha occupied orbs. (incl. open) per irrep */
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int *boccpi; /* no. of beta occupied orbs. (incl. open) per irrep */
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int *virtpi; /* no. of virtual orbs. (incl. open) per irrep */
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int *avirtpi; /* no. of alpha virtual orbs. (incl. open) per irrep */
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int *bvirtpi; /* no. of beta virtual orbs. (incl. open) per irrep */
18
int *occ_sym; /* relative occupied index symmetry */
19
int *aocc_sym; /* relative alpha occupied index symmetry */
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int *bocc_sym; /* relative beta occupied index symmetry */
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int *vir_sym; /* relative virtual index symmetry */
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int *avir_sym; /* relative alpha virtual index symmetry */
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int *bvir_sym; /* relative beta virtual index symmetry */
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int *occ_off; /* occupied orbital offsets within each irrep */
25
int *aocc_off; /* occupied alpha orbital offsets within each irrep */
26
int *bocc_off; /* occupied beta orbital offsets within each irrep */
27
int *vir_off; /* virtual orbital offsets within each irrep */
28
int *avir_off; /* virtual alpha orbital offsets within each irrep */
29
int *bvir_off; /* virtual beta orbital offsets within each irrep */
30
int *qt_occ; /* CC->QT active occupied reordering array */
31
int *qt_aocc; /* CC->QT alpha active occupied reordering array */
32
int *qt_bocc; /* CC->QT beta active occupied reordering array */
33
int *qt_vir; /* CC->QT active virtiual reordering array */
34
int *qt_avir; /* CC->QT alpha active virtiual reordering array */
35
int *qt_bvir; /* CC->QT beta active virtiual reordering array */
37
int *pitzer2qt; /* Pitzer -> QT translation array */
38
int *qt2pitzer; /* QT -> Pitzer translation array */
40
int *pitzer2qt_a; /* Pitzer -> QT translation array for alpha orbitals */
41
int *qt2pitzer_a; /* QT -> Pitzer translation array for alpha orbitals */
42
int *pitzer2qt_b; /* Pitzer -> QT translation array for beta orbitals */
43
int *qt2pitzer_b; /* QT -> Pitzer translation array for beta orbitals */
45
int *rank; /* actual dimension of A in each irrep */
46
double **A_evals; /* lowest few eigenvalues of Hessian in each irrep */
47
double **A_triplet_evals; /* lowest few triplet eigenvalues of RHF Hessian