7
16
int *mopi; /* no. of MOs per irrep */
8
17
int *sosym; /* SO symmetry array */
9
18
int *mosym; /* MO symmetry array */
10
int *clsdpi; /* no. of closed-shells per irrep ex. frdocc */
19
int *actpi; /* no. of active MOs per irrep */
20
int *actsym; /* active MO symmetry array */
21
int *clsdpi; /* no. of closed-shells per irrep */
11
22
int *openpi; /* no. of open-shells per irrep */
12
int *uoccpi; /* no. of unoccupied orbitals per irrep ex. fruocc */
23
int *uoccpi; /* no. of unoccupied orbitals per irrep */
13
24
int *frdocc; /* no. of frozen core orbitals per irrep */
14
25
int *fruocc; /* no. of frozen unoccupied orbitals per irrep */
26
int *core; /* no. of "core" orbitals per irrep (for fzc op) */
15
27
char **labels; /* irrep labels */
16
28
int nfzc; /* total no. of frozen core orbitals */
29
int ncore; /* total no. of "core" orbs = frdocc + rstr_docc */
17
30
int nfzv; /* total no. of frozen virtual orbitals */
18
31
int nactive; /* no. of active MOs */
20
33
double enuc; /* Nuclear repulsion energy */
21
34
double efzc; /* Frozen core energy */
22
double eref; /* The reference energy (computed here) */
24
int *pitzer2qt; /* reordering array (RHF): Pitzer MO -> QT */
25
int *pitzer2qt_A; /* reordering array (UHF): Pitzer MO -> QT (alpha) */
26
int *pitzer2qt_B; /* reordering array (UHF): Pitzer MO -> QT (beta) */
28
int *act2qt; /* reordering array (RHF): active MO -> QT */
29
int *act2qt_A; /* reordering array (UHF): active MO -> QT (alpha) */
30
int *act2qt_B; /* reordering array (UHF): active MO -> QT (beta) */
36
int *pitz2corr_one; /* one-electron integral reordering array (RHF): Pitzer MO -> corr */
37
int *pitz2corr_one_A; /* one-electron integral reordering array (UHF): Pitzer MO -> corr (alpha) */
38
int *pitz2corr_one_B; /* one-electron integral reordering array (UHF): Pitzer MO -> corr (beta) */
39
int *pitz2corr_two; /* two-electron integral reordering array (RHF): Pitzer MO -> corr */
40
int *pitz2corr_two_A; /* two-electron integral reordering array (UHF): Pitzer MO -> corr (alpha) */
41
int *pitz2corr_two_B; /* two-electron integral reordering array (UHF): Pitzer MO -> corr (beta) */
43
double ***C; /* Irrep-blocked MO/SO transform matrix (RHF) */
44
double ***C_a; /* Irrep-blocked alpha MO/SO transform matrix (UHF) */
45
double ***C_b; /* Irrep-blocked beta MO/SO transform matrix (UHF) */
46
double **C_full; /* Full MO/SO transform matrix (RHF) */
47
double **C_full_a; /* Full alpha MO/SO transform matrix (UHF) */
48
double **C_full_b; /* Full beta MO/SO transform matrix (UHF) */
50
int *C_offset; /* Column offset for skipping core orbs in transformations */
53
} // namespace transqt2